4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide

C27H32F2N6O4 — CID 20674609

IUPAC4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide
SMILESCOCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1
InChIInChI=1S/C27H32F2N6O4/c1-39-16-22-23(25(30)36)24(18-6-7-19(28)20(29)15-18)35(27(38)33-22)26(37)32-11-4-12-34-13-8-17(9-14-34)21-5-2-3-10-31-21/h2-3,5-7,10,15,17,24H,4,8-9,11-14,16H2,1H3,(H2,30,36)(H,32,37)(H,33,38)
InChIKeySFXGFUOGVNMJAQ-UHFFFAOYSA-N
MW542.59 g/mol
LogP2.79
Rot. Bonds9

About 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide

4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide (PubChem CID 20674609) has the molecular formula C27H32F2N6O4 and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide
PubChem CID20674609
Molecular FormulaC27H32F2N6O4
Molecular Weight542.59 g/mol
Exact Mass542.25
IUPAC Name4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide
SMILESCOCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1
InChIInChI=1S/C27H32F2N6O4/c1-39-16-22-23(25(30)36)24(18-6-7-19(28)20(29)15-18)35(27(38)33-22)26(37)32-11-4-12-34-13-8-17(9-14-34)21-5-2-3-10-31-21/h2-3,5-7,10,15,17,24H,4,8-9,11-14,16H2,1H3,(H2,30,36)(H,32,37)(H,33,38)
InChIKeySFXGFUOGVNMJAQ-UHFFFAOYSA-N
XLogP2.79
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 52.79
H-Bond Donors ≤ 53
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 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide?
The IUPAC name of 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide (CID 20674609) is 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide.
What is the SMILES notation for 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide?
The canonical SMILES for 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide is COCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1.
What is the InChIKey of 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide?
The InChIKey is SFXGFUOGVNMJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O4/c1-39-16-22-23(25(30)36)24(18-6-7-19(28)20(29)15-18)35(27(38)33-22)26(37)32-11-4-12-34-13-8-17(9-14-34)21-5-2-3-10-31-21/h2-3,5-7,10,15,17,24H,4,8-9,11-14,16H2,1H3,(H2,30,36)(H,32,37)(H,33,38).
What are the key properties of 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide?
4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide has a molecular weight of 542.59 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-dihydropyrimidine-3,5-dicarboxamide is sourced from PubChem (CID 20674609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).