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

C28H31ClN4O5 — CID 155599898

IUPAC3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol
SMILESCO.COc1cccc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)c1
InChIInChI=1S/C27H27ClN4O4.CH4O/c1-16-14-30-21(20-9-10-29-26(31-20)27(3,4)34)13-22(16)32-17(2)11-23(24(28)25(32)33)36-15-18-7-6-8-19(12-18)35-5;1-2/h6-14,34H,15H2,1-5H3;2H,1H3
InChIKeyOVAFBWOVFWUXKK-UHFFFAOYSA-N
MW539.03 g/mol
LogP4.38
Rot. Bonds7

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

3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol (PubChem CID 155599898) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol.

Molecular Properties

Compound Name3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol
PubChem CID155599898
Molecular FormulaC28H31ClN4O5
Molecular Weight539.03 g/mol
Exact Mass538.20
IUPAC Name3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol
SMILESCO.COc1cccc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)c1
InChIInChI=1S/C27H27ClN4O4.CH4O/c1-16-14-30-21(20-9-10-29-26(31-20)27(3,4)34)13-22(16)32-17(2)11-23(24(28)25(32)33)36-15-18-7-6-8-19(12-18)35-5;1-2/h6-14,34H,15H2,1-5H3;2H,1H3
InChIKeyOVAFBWOVFWUXKK-UHFFFAOYSA-N
XLogP4.38
TPSA119.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol?
The IUPAC name of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol (CID 155599898) is 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol.
What is the SMILES notation for 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol?
The canonical SMILES for 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol is CO.COc1cccc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)c1.
What is the InChIKey of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol?
The InChIKey is OVAFBWOVFWUXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4.CH4O/c1-16-14-30-21(20-9-10-29-26(31-20)27(3,4)34)13-22(16)32-17(2)11-23(24(28)25(32)33)36-15-18-7-6-8-19(12-18)35-5;1-2/h6-14,34H,15H2,1-5H3;2H,1H3.
What are the key properties of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol?
3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol has a molecular weight of 539.03 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(3-methoxyphenyl)methoxy]-6-methylpyridin-2-one;methanol is sourced from PubChem (CID 155599898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).