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

C27H26ClFN4O2 — CID 67777758

IUPAC1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(-c2ccnc(C(C)(C)C)n2)cc1-n1c(C)cc(OCc2ccc(F)cc2)c(Cl)c1=O
InChIInChI=1S/C27H26ClFN4O2/c1-16-14-31-21(20-10-11-30-26(32-20)27(3,4)5)13-22(16)33-17(2)12-23(24(28)25(33)34)35-15-18-6-8-19(29)9-7-18/h6-14H,15H2,1-5H3
InChIKeySDLPKHXKAQHFIW-UHFFFAOYSA-N
MW492.98 g/mol
LogP5.98
Rot. Bonds5

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

1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 67777758) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID67777758
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC Name1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(-c2ccnc(C(C)(C)C)n2)cc1-n1c(C)cc(OCc2ccc(F)cc2)c(Cl)c1=O
InChIInChI=1S/C27H26ClFN4O2/c1-16-14-31-21(20-10-11-30-26(32-20)27(3,4)5)13-22(16)33-17(2)12-23(24(28)25(33)34)35-15-18-6-8-19(29)9-7-18/h6-14H,15H2,1-5H3
InChIKeySDLPKHXKAQHFIW-UHFFFAOYSA-N
XLogP5.98
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 55.98
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-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one (CID 67777758) is 1-[2-(2-tert-butylpyrimidin-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-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one is Cc1cnc(-c2ccnc(C(C)(C)C)n2)cc1-n1c(C)cc(OCc2ccc(F)cc2)c(Cl)c1=O.
What is the InChIKey of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is SDLPKHXKAQHFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O2/c1-16-14-31-21(20-10-11-30-26(32-20)27(3,4)5)13-22(16)33-17(2)12-23(24(28)25(33)34)35-15-18-6-8-19(29)9-7-18/h6-14H,15H2,1-5H3.
What are the key properties of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 492.98 g/mol, XLogP of 5.98, 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-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 67777758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).