5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine

C21H22F3N5O2 — CID 58688793

IUPAC5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine
SMILES[C-]#[N+]Cc1cnc(N(C)CCCOc2ccc3c(C(F)(F)F)noc3c2CCC)nc1
InChIInChI=1S/C21H22F3N5O2/c1-4-6-15-17(8-7-16-18(15)31-28-19(16)21(22,23)24)30-10-5-9-29(3)20-26-12-14(11-25-2)13-27-20/h7-8,12-13H,4-6,9-11H2,1,3H3
InChIKeyUHWWXRQQJCDPDE-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.91
Rot. Bonds9

About 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine

5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine (PubChem CID 58688793) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine
PubChem CID58688793
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine
SMILES[C-]#[N+]Cc1cnc(N(C)CCCOc2ccc3c(C(F)(F)F)noc3c2CCC)nc1
InChIInChI=1S/C21H22F3N5O2/c1-4-6-15-17(8-7-16-18(15)31-28-19(16)21(22,23)24)30-10-5-9-29(3)20-26-12-14(11-25-2)13-27-20/h7-8,12-13H,4-6,9-11H2,1,3H3
InChIKeyUHWWXRQQJCDPDE-UHFFFAOYSA-N
XLogP4.91
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(5-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrazin-2-yl)acetic acid
CID 11503359
2-(2-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrimidin-5-yl)acetic acid
CID 11576047
2-(6-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyridin-3-yl)acetic acid
CID 11619338
4-[5-[5-[(3-Ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118491903
4-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]methoxy]-3-methyl-1,2-benzoxazole
CID 169290202
6-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]methoxy]-3-methyl-1,2-benzoxazole
CID 169290341
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
N-Methyl-N-(4-pyridyl) 4-{[7-propyl-3-(trifluromethyl)-1,2-benzisoxazol-6-yl]oxy}butyramide
CID 10216509
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
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione
CID 10480097
n'-(2-Pyridyl)-n-methyl-n-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11201408
N'-(2-pyrimidinyl)-N-methyl-N-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11235951

Frequently Asked Questions

What is the IUPAC name of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine?
The IUPAC name of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine (CID 58688793) is 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine?
The canonical SMILES for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine is [C-]#[N+]Cc1cnc(N(C)CCCOc2ccc3c(C(F)(F)F)noc3c2CCC)nc1.
What is the InChIKey of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine?
The InChIKey is UHWWXRQQJCDPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-4-6-15-17(8-7-16-18(15)31-28-19(16)21(22,23)24)30-10-5-9-29(3)20-26-12-14(11-25-2)13-27-20/h7-8,12-13H,4-6,9-11H2,1,3H3.
What are the key properties of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine?
5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine has a molecular weight of 433.43 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine is sourced from PubChem (CID 58688793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).