1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one

C25H26ClN5O2S — CID 57405161

IUPAC1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one
SMILESCc1nc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)C)n4)ncc3Cl)c(=O)c2C)cs1
InChIInChI=1S/C25H26ClN5O2S/c1-14-9-22(33-12-17-13-34-16(3)29-17)15(2)23(32)31(14)21-10-20(28-11-18(21)26)19-7-8-27-24(30-19)25(4,5)6/h7-11,13H,12H2,1-6H3
InChIKeyNKBUHIQUOIZBQE-UHFFFAOYSA-N
MW496.04 g/mol
LogP5.60
Rot. Bonds5

About 1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one

1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one (PubChem CID 57405161) has the molecular formula C25H26ClN5O2S and a molecular weight of 496.04 g/mol. Its IUPAC name is 1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one
PubChem CID57405161
Molecular FormulaC25H26ClN5O2S
Molecular Weight496.04 g/mol
Exact Mass495.15
IUPAC Name1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one
SMILESCc1nc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)C)n4)ncc3Cl)c(=O)c2C)cs1
InChIInChI=1S/C25H26ClN5O2S/c1-14-9-22(33-12-17-13-34-16(3)29-17)15(2)23(32)31(14)21-10-20(28-11-18(21)26)19-7-8-27-24(30-19)25(4,5)6/h7-11,13H,12H2,1-6H3
InChIKeyNKBUHIQUOIZBQE-UHFFFAOYSA-N
XLogP5.60
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.04
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one?
The IUPAC name of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one (CID 57405161) is 1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one is Cc1nc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)C)n4)ncc3Cl)c(=O)c2C)cs1.
What is the InChIKey of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one?
The InChIKey is NKBUHIQUOIZBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2S/c1-14-9-22(33-12-17-13-34-16(3)29-17)15(2)23(32)31(14)21-10-20(28-11-18(21)26)19-7-8-27-24(30-19)25(4,5)6/h7-11,13H,12H2,1-6H3.
What are the key properties of 1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one?
1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one has a molecular weight of 496.04 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylpyrimidin-4-yl)-5-chloro-4-pyridinyl]-3,6-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one is sourced from PubChem (CID 57405161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).