1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one

C28H28ClFN4O2 — CID 67777660

IUPAC1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(-c2nc(C(C)(C)C)ncc2C)cc1-n1c(C)cc(OCc2ccc(F)cc2)c(Cl)c1=O
InChIInChI=1S/C28H28ClFN4O2/c1-16-13-31-21(25-17(2)14-32-27(33-25)28(4,5)6)12-22(16)34-18(3)11-23(24(29)26(34)35)36-15-19-7-9-20(30)10-8-19/h7-14H,15H2,1-6H3
InChIKeyUNUKVGBVMKVCKW-UHFFFAOYSA-N
MW507.01 g/mol
LogP6.28
Rot. Bonds5

About 1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one

1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 67777660) has the molecular formula C28H28ClFN4O2 and a molecular weight of 507.01 g/mol. Its IUPAC name is 1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID67777660
Molecular FormulaC28H28ClFN4O2
Molecular Weight507.01 g/mol
Exact Mass506.19
IUPAC Name1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(-c2nc(C(C)(C)C)ncc2C)cc1-n1c(C)cc(OCc2ccc(F)cc2)c(Cl)c1=O
InChIInChI=1S/C28H28ClFN4O2/c1-16-13-31-21(25-17(2)14-32-27(33-25)28(4,5)6)12-22(16)34-18(3)11-23(24(29)26(34)35)36-15-19-7-9-20(30)10-8-19/h7-14H,15H2,1-6H3
InChIKeyUNUKVGBVMKVCKW-UHFFFAOYSA-N
XLogP6.28
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one (CID 67777660) is 1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one is Cc1cnc(-c2nc(C(C)(C)C)ncc2C)cc1-n1c(C)cc(OCc2ccc(F)cc2)c(Cl)c1=O.
What is the InChIKey of 1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is UNUKVGBVMKVCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O2/c1-16-13-31-21(25-17(2)14-32-27(33-25)28(4,5)6)12-22(16)34-18(3)11-23(24(29)26(34)35)36-15-19-7-9-20(30)10-8-19/h7-14H,15H2,1-6H3.
What are the key properties of 1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 507.01 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butyl-5-methylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 67777660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).