1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

C42H40Cl2F2N8O4 — CID 158548426

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(Cl)c(F)c1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/2C21H20ClFN4O2/c22-17-11-14(1-2-18(17)23)13-27-8-4-15(12-20(27)28)19-3-7-24-21(26-19)25-16-5-9-29-10-6-16;22-17-2-1-14(11-18(17)23)13-27-8-4-15(12-20(27)28)19-3-7-24-21(26-19)25-16-5-9-29-10-6-16/h2*1-4,7-8,11-12,16H,5-6,9-10,13H2,(H,24,25,26)
InChIKeyHPKMTUXLFUUZSI-UHFFFAOYSA-N
MW829.74 g/mol
LogP7.47
Rot. Bonds10

About 1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 158548426) has the molecular formula C42H40Cl2F2N8O4 and a molecular weight of 829.74 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID158548426
Molecular FormulaC42H40Cl2F2N8O4
Molecular Weight829.74 g/mol
Exact Mass828.25
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(Cl)c(F)c1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/2C21H20ClFN4O2/c22-17-11-14(1-2-18(17)23)13-27-8-4-15(12-20(27)28)19-3-7-24-21(26-19)25-16-5-9-29-10-6-16;22-17-2-1-14(11-18(17)23)13-27-8-4-15(12-20(27)28)19-3-7-24-21(26-19)25-16-5-9-29-10-6-16/h2*1-4,7-8,11-12,16H,5-6,9-10,13H2,(H,24,25,26)
InChIKeyHPKMTUXLFUUZSI-UHFFFAOYSA-N
XLogP7.47
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.74
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 158548426) is 1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(Cl)c(F)c1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is HPKMTUXLFUUZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20ClFN4O2/c22-17-11-14(1-2-18(17)23)13-27-8-4-15(12-20(27)28)19-3-7-24-21(26-19)25-16-5-9-29-10-6-16;22-17-2-1-14(11-18(17)23)13-27-8-4-15(12-20(27)28)19-3-7-24-21(26-19)25-16-5-9-29-10-6-16/h2*1-4,7-8,11-12,16H,5-6,9-10,13H2,(H,24,25,26).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 829.74 g/mol, XLogP of 7.47, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 158548426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).