3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one

C27H27ClN4O4 — CID 86699307

IUPAC3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one
SMILESCOc1ccc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)cc1
InChIInChI=1S/C27H27ClN4O4/c1-16-14-30-21(20-10-11-29-26(31-20)27(3,4)34)13-22(16)32-17(2)12-23(24(28)25(32)33)36-15-18-6-8-19(35-5)9-7-18/h6-14,34H,15H2,1-5H3
InChIKeyGGTYOPCIQOPKKH-UHFFFAOYSA-N
MW506.99 g/mol
LogP4.77
Rot. Bonds7

About 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one

3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 86699307) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one
PubChem CID86699307
Molecular FormulaC27H27ClN4O4
Molecular Weight506.99 g/mol
Exact Mass506.17
IUPAC Name3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one
SMILESCOc1ccc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)cc1
InChIInChI=1S/C27H27ClN4O4/c1-16-14-30-21(20-10-11-29-26(31-20)27(3,4)34)13-22(16)32-17(2)12-23(24(28)25(32)33)36-15-18-6-8-19(35-5)9-7-18/h6-14,34H,15H2,1-5H3
InChIKeyGGTYOPCIQOPKKH-UHFFFAOYSA-N
XLogP4.77
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one (CID 86699307) is 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one is COc1ccc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)cc1.
What is the InChIKey of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is GGTYOPCIQOPKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-16-14-30-21(20-10-11-29-26(31-20)27(3,4)34)13-22(16)32-17(2)12-23(24(28)25(32)33)36-15-18-6-8-19(35-5)9-7-18/h6-14,34H,15H2,1-5H3.
What are the key properties of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one?
3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 506.99 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 86699307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).