4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide

C46H49F2N6O4P — CID 168944652

IUPAC4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide
SMILESCCCc1cc(C)c(NC(=O)c2nccc(-c3cccc(C(C)C)c3)n2)c(C)c1.Cc1cc(CO)cc(C)c1NC(=O)c1nccc(-c2ccccc2OC(F)(F)P)n1
InChIInChI=1S/C25H29N3O.C21H20F2N3O3P/c1-6-8-19-13-17(4)23(18(5)14-19)28-25(29)24-26-12-11-22(27-24)21-10-7-9-20(15-21)16(2)3;1-12-9-14(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/h7,9-16H,6,8H2,1-5H3,(H,28,29);3-10,27H,11,30H2,1-2H3,(H,26,28)
InChIKeyADHAHEZHVCCHHG-UHFFFAOYSA-N
MW818.91 g/mol
LogP10.40
Rot. Bonds12

About 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide

4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide (PubChem CID 168944652) has the molecular formula C46H49F2N6O4P and a molecular weight of 818.91 g/mol. Its IUPAC name is 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide
PubChem CID168944652
Molecular FormulaC46H49F2N6O4P
Molecular Weight818.91 g/mol
Exact Mass818.35
IUPAC Name4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide
SMILESCCCc1cc(C)c(NC(=O)c2nccc(-c3cccc(C(C)C)c3)n2)c(C)c1.Cc1cc(CO)cc(C)c1NC(=O)c1nccc(-c2ccccc2OC(F)(F)P)n1
InChIInChI=1S/C25H29N3O.C21H20F2N3O3P/c1-6-8-19-13-17(4)23(18(5)14-19)28-25(29)24-26-12-11-22(27-24)21-10-7-9-20(15-21)16(2)3;1-12-9-14(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/h7,9-16H,6,8H2,1-5H3,(H,28,29);3-10,27H,11,30H2,1-2H3,(H,26,28)
InChIKeyADHAHEZHVCCHHG-UHFFFAOYSA-N
XLogP10.40
TPSA139.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.91
LogP ≤ 510.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide?
The IUPAC name of 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide (CID 168944652) is 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide?
The canonical SMILES for 4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide is CCCc1cc(C)c(NC(=O)c2nccc(-c3cccc(C(C)C)c3)n2)c(C)c1.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;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide?
The InChIKey is ADHAHEZHVCCHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.C21H20F2N3O3P/c1-6-8-19-13-17(4)23(18(5)14-19)28-25(29)24-26-12-11-22(27-24)21-10-7-9-20(15-21)16(2)3;1-12-9-14(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/h7,9-16H,6,8H2,1-5H3,(H,28,29);3-10,27H,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;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide?
4-[2-[difluoro(phosphanyl)methoxy]phenyl]-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide has a molecular weight of 818.91 g/mol, XLogP of 10.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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;N-(2,6-dimethyl-4-propylphenyl)-4-(3-propan-2-ylphenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 168944652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).