acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine

C61H73F9IN15O8 — CID 159160561

IUPACacetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine
SMILESCC#N.CCCc1c(OCCCN(C)C(=O)Nc2ccncn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)n2ccnc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.Nc1ccncn1.[2H]CI
InChIInChI=1S/C20H22F3N5O3.C19H21F3N4O3.C15H19F3N2O2.C4H5N3.C2H3N.CH3I/c1-3-5-13-15(7-6-14-17(13)31-27-18(14)20(21,22)23)30-11-4-10-28(2)19(29)26-16-8-9-24-12-25-16;1-3-5-13-15(7-6-14-16(13)29-24-17(14)19(20,21)22)28-11-4-9-25(2)18(27)26-10-8-23-12-26;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;5-4-1-2-6-3-7-4;1-2-3;1-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,24,25,26,29);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;1-3H,(H2,5,6,7);1H3;1H3/i;;;;;1D
InChIKeyKKKXQDDYZSVLQV-WTMQMJMGSA-N
MW1443.24 g/mol
LogP14.31
Rot. Bonds22

About acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine

acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine (PubChem CID 159160561) has the molecular formula C61H73F9IN15O8 and a molecular weight of 1443.24 g/mol. Its IUPAC name is acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine.

Molecular Properties

Compound Nameacetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine
PubChem CID159160561
Molecular FormulaC61H73F9IN15O8
Molecular Weight1443.24 g/mol
Exact Mass1442.47
IUPAC Nameacetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine
SMILESCC#N.CCCc1c(OCCCN(C)C(=O)Nc2ccncn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)n2ccnc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.Nc1ccncn1.[2H]CI
InChIInChI=1S/C20H22F3N5O3.C19H21F3N4O3.C15H19F3N2O2.C4H5N3.C2H3N.CH3I/c1-3-5-13-15(7-6-14-17(13)31-27-18(14)20(21,22)23)30-11-4-10-28(2)19(29)26-16-8-9-24-12-25-16;1-3-5-13-15(7-6-14-16(13)29-24-17(14)19(20,21)22)28-11-4-9-25(2)18(27)26-10-8-23-12-26;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;5-4-1-2-6-3-7-4;1-2-3;1-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,24,25,26,29);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;1-3H,(H2,5,6,7);1H3;1H3/i;;;;;1D
InChIKeyKKKXQDDYZSVLQV-WTMQMJMGSA-N
XLogP14.31
TPSA289.65 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.24
LogP ≤ 514.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine with MolForge

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Related Compounds

3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione
CID 10005243
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-5-yl-1,3-diazinane-2,4-dione
CID 10254435
N'-(2-pyrimidinyl)-N-methyl-N-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11235951
N'-(4-pyrimidinyl)-N-methyl-N-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11282026
n'-(2-Pyrazinyl)-n-methyl-n-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11362618
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazolidine-2,4-dione
CID 21911006
N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide
CID 60007930
4-Hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one
CID 91389093
acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine
CID 157119437
Sodium;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid;hydroxide
CID 157670218
sodium;5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine;methane;2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid;hydroxide
CID 157844543
Sodium;methane;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid;hydroxide
CID 158325866

Frequently Asked Questions

What is the IUPAC name of acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine?
The IUPAC name of acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine (CID 159160561) is acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine.
What is the SMILES notation for acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine?
The canonical SMILES for acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine is CC#N.CCCc1c(OCCCN(C)C(=O)Nc2ccncn2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)n2ccnc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.Nc1ccncn1.[2H]CI.
What is the InChIKey of acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine?
The InChIKey is KKKXQDDYZSVLQV-WTMQMJMGSA-N. The full InChI is InChI=1S/C20H22F3N5O3.C19H21F3N4O3.C15H19F3N2O2.C4H5N3.C2H3N.CH3I/c1-3-5-13-15(7-6-14-17(13)31-27-18(14)20(21,22)23)30-11-4-10-28(2)19(29)26-16-8-9-24-12-25-16;1-3-5-13-15(7-6-14-16(13)29-24-17(14)19(20,21)22)28-11-4-9-25(2)18(27)26-10-8-23-12-26;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;5-4-1-2-6-3-7-4;1-2-3;1-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,24,25,26,29);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;1-3H,(H2,5,6,7);1H3;1H3/i;;;;;1D.
What are the key properties of acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine?
acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine has a molecular weight of 1443.24 g/mol, XLogP of 14.31, 22 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine is sourced from PubChem (CID 159160561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).