3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one

C27H27ClN4O2 — CID 67958815

IUPAC3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one
SMILESCc1cccc(COc2c(C)c(C)n(-c3ccnc(-c4ccnc(C(C)C)n4)c3)c(=O)c2Cl)c1
InChIInChI=1S/C27H27ClN4O2/c1-16(2)26-30-12-10-22(31-26)23-14-21(9-11-29-23)32-19(5)18(4)25(24(28)27(32)33)34-15-20-8-6-7-17(3)13-20/h6-14,16H,15H2,1-5H3
InChIKeyRNQNFMMRMWWZLF-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.97
Rot. Bonds6

About 3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one

3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one (PubChem CID 67958815) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one
PubChem CID67958815
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one
SMILESCc1cccc(COc2c(C)c(C)n(-c3ccnc(-c4ccnc(C(C)C)n4)c3)c(=O)c2Cl)c1
InChIInChI=1S/C27H27ClN4O2/c1-16(2)26-30-12-10-22(31-26)23-14-21(9-11-29-23)32-19(5)18(4)25(24(28)27(32)33)34-15-20-8-6-7-17(3)13-20/h6-14,16H,15H2,1-5H3
InChIKeyRNQNFMMRMWWZLF-UHFFFAOYSA-N
XLogP5.97
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one?
The IUPAC name of 3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one (CID 67958815) is 3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one.
What is the SMILES notation for 3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one?
The canonical SMILES for 3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one is Cc1cccc(COc2c(C)c(C)n(-c3ccnc(-c4ccnc(C(C)C)n4)c3)c(=O)c2Cl)c1.
What is the InChIKey of 3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one?
The InChIKey is RNQNFMMRMWWZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-16(2)26-30-12-10-22(31-26)23-14-21(9-11-29-23)32-19(5)18(4)25(24(28)27(32)33)34-15-20-8-6-7-17(3)13-20/h6-14,16H,15H2,1-5H3.
What are the key properties of 3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one?
3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one has a molecular weight of 474.99 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one is sourced from PubChem (CID 67958815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).