1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea

C20H22F3N5O3 — CID 11282026

IUPAC1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea
SMILESCCCc1c(OCCCN(C)C(=O)Nc2ccncn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C20H22F3N5O3/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/h6-9,12H,3-5,10-11H2,1-2H3,(H,24,25,26,29)
InChIKeyMPHFQSBMLMGTRY-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.52
Rot. Bonds8

About 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea

1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea (PubChem CID 11282026) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea.

Molecular Properties

Compound Name1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea
PubChem CID11282026
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea
SMILESCCCc1c(OCCCN(C)C(=O)Nc2ccncn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C20H22F3N5O3/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/h6-9,12H,3-5,10-11H2,1-2H3,(H,24,25,26,29)
InChIKeyMPHFQSBMLMGTRY-UHFFFAOYSA-N
XLogP4.52
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea?
The IUPAC name of 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea (CID 11282026) is 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea.
What is the SMILES notation for 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea?
The canonical SMILES for 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea is CCCc1c(OCCCN(C)C(=O)Nc2ccncn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea?
The InChIKey is MPHFQSBMLMGTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/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/h6-9,12H,3-5,10-11H2,1-2H3,(H,24,25,26,29).
What are the key properties of 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea?
1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea has a molecular weight of 437.42 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea is sourced from PubChem (CID 11282026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).