1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one

C27H26ClFN4O2 — CID 67777475

IUPAC1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one
SMILESCc1cnc(C(C)C)nc1-c1cc(-n2c(C)cc(OCc3ccc(F)cc3)c(C)c2=O)c(Cl)cn1
InChIInChI=1S/C27H26ClFN4O2/c1-15(2)26-31-12-16(3)25(32-26)22-11-23(21(28)13-30-22)33-17(4)10-24(18(5)27(33)34)35-14-19-6-8-20(29)9-7-19/h6-13,15H,14H2,1-5H3
InChIKeyMFVUQDIIPCGABY-UHFFFAOYSA-N
MW492.98 g/mol
LogP6.11
Rot. Bonds6

About 1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one

1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one (PubChem CID 67777475) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is 1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one
PubChem CID67777475
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC Name1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one
SMILESCc1cnc(C(C)C)nc1-c1cc(-n2c(C)cc(OCc3ccc(F)cc3)c(C)c2=O)c(Cl)cn1
InChIInChI=1S/C27H26ClFN4O2/c1-15(2)26-31-12-16(3)25(32-26)22-11-23(21(28)13-30-22)33-17(4)10-24(18(5)27(33)34)35-14-19-6-8-20(29)9-7-19/h6-13,15H,14H2,1-5H3
InChIKeyMFVUQDIIPCGABY-UHFFFAOYSA-N
XLogP6.11
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one?
The IUPAC name of 1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one (CID 67777475) is 1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one.
What is the SMILES notation for 1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one?
The canonical SMILES for 1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one is Cc1cnc(C(C)C)nc1-c1cc(-n2c(C)cc(OCc3ccc(F)cc3)c(C)c2=O)c(Cl)cn1.
What is the InChIKey of 1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one?
The InChIKey is MFVUQDIIPCGABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O2/c1-15(2)26-31-12-16(3)25(32-26)22-11-23(21(28)13-30-22)33-17(4)10-24(18(5)27(33)34)35-14-19-6-8-20(29)9-7-19/h6-13,15H,14H2,1-5H3.
What are the key properties of 1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one?
1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one has a molecular weight of 492.98 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one is sourced from PubChem (CID 67777475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).