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

C26H24ClFN4O2 — CID 67776857

IUPAC1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2)c(Cl)c(=O)n1-c1ccnc(-c2ccnc(C(C)(C)C)n2)c1
InChIInChI=1S/C26H24ClFN4O2/c1-16-13-22(34-15-17-5-7-18(28)8-6-17)23(27)24(33)32(16)19-9-11-29-21(14-19)20-10-12-30-25(31-20)26(2,3)4/h5-14H,15H2,1-4H3
InChIKeyTVWXMVVBCHQGKU-UHFFFAOYSA-N
MW478.96 g/mol
LogP5.67
Rot. Bonds5

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

1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 67776857) has the molecular formula C26H24ClFN4O2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID67776857
Molecular FormulaC26H24ClFN4O2
Molecular Weight478.96 g/mol
Exact Mass478.16
IUPAC Name1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2)c(Cl)c(=O)n1-c1ccnc(-c2ccnc(C(C)(C)C)n2)c1
InChIInChI=1S/C26H24ClFN4O2/c1-16-13-22(34-15-17-5-7-18(28)8-6-17)23(27)24(33)32(16)19-9-11-29-21(14-19)20-10-12-30-25(31-20)26(2,3)4/h5-14H,15H2,1-4H3
InChIKeyTVWXMVVBCHQGKU-UHFFFAOYSA-N
XLogP5.67
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.67
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)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one (CID 67776857) is 1-[2-(2-tert-butylpyrimidin-4-yl)-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)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2)c(Cl)c(=O)n1-c1ccnc(-c2ccnc(C(C)(C)C)n2)c1.
What is the InChIKey of 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is TVWXMVVBCHQGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O2/c1-16-13-22(34-15-17-5-7-18(28)8-6-17)23(27)24(33)32(16)19-9-11-29-21(14-19)20-10-12-30-25(31-20)26(2,3)4/h5-14H,15H2,1-4H3.
What are the key properties of 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one?
1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 478.96 g/mol, XLogP of 5.67, 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)-4-pyridinyl]-3-chloro-4-[(4-fluorophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 67776857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).