4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide

C21H20F2N3O3P — CID 168944653

IUPAC4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide
SMILESCc1cc(CO)cc(C)c1NC(=O)c1nccc(-c2ccccc2OC(F)(F)P)n1
InChIInChI=1S/C21H20F2N3O3P/c1-12-9-14(11-27)10-13(2)18(12)26-20(28)19-24-8-7-16(25-19)15-5-3-4-6-17(15)29-21(22,23)30/h3-10,27H,11,30H2,1-2H3,(H,26,28)
InChIKeyOKOUHUGQSDJZHS-UHFFFAOYSA-N
MW431.38 g/mol
LogP4.31
Rot. Bonds6

About 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide

4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide (PubChem CID 168944653) has the molecular formula C21H20F2N3O3P and a molecular weight of 431.38 g/mol. Its IUPAC name is 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide
PubChem CID168944653
Molecular FormulaC21H20F2N3O3P
Molecular Weight431.38 g/mol
Exact Mass431.12
IUPAC Name4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide
SMILESCc1cc(CO)cc(C)c1NC(=O)c1nccc(-c2ccccc2OC(F)(F)P)n1
InChIInChI=1S/C21H20F2N3O3P/c1-12-9-14(11-27)10-13(2)18(12)26-20(28)19-24-8-7-16(25-19)15-5-3-4-6-17(15)29-21(22,23)30/h3-10,27H,11,30H2,1-2H3,(H,26,28)
InChIKeyOKOUHUGQSDJZHS-UHFFFAOYSA-N
XLogP4.31
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide?
The IUPAC name of 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide (CID 168944653) is 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide is Cc1cc(CO)cc(C)c1NC(=O)c1nccc(-c2ccccc2OC(F)(F)P)n1.
What is the InChIKey of 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide?
The InChIKey is OKOUHUGQSDJZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N3O3P/c1-12-9-14(11-27)10-13(2)18(12)26-20(28)19-24-8-7-16(25-19)15-5-3-4-6-17(15)29-21(22,23)30/h3-10,27H,11,30H2,1-2H3,(H,26,28).
What are the key properties of 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide?
4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide has a molecular weight of 431.38 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 168944653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).