2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one

C22H23ClN4O3 — CID 76722682

IUPAC2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one
SMILESCOc1cc(Cl)ccc1C1CN(c2nc(-c3ccncc3C)cc(=O)n2C)CCO1
InChIInChI=1S/C22H23ClN4O3/c1-14-12-24-7-6-16(14)18-11-21(28)26(2)22(25-18)27-8-9-30-20(13-27)17-5-4-15(23)10-19(17)29-3/h4-7,10-12,20H,8-9,13H2,1-3H3
InChIKeyAYYHHDAPKCIBFC-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.39
Rot. Bonds4

About 2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one

2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one (PubChem CID 76722682) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one
PubChem CID76722682
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one
SMILESCOc1cc(Cl)ccc1C1CN(c2nc(-c3ccncc3C)cc(=O)n2C)CCO1
InChIInChI=1S/C22H23ClN4O3/c1-14-12-24-7-6-16(14)18-11-21(28)26(2)22(25-18)27-8-9-30-20(13-27)17-5-4-15(23)10-19(17)29-3/h4-7,10-12,20H,8-9,13H2,1-3H3
InChIKeyAYYHHDAPKCIBFC-UHFFFAOYSA-N
XLogP3.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one?
The IUPAC name of 2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one (CID 76722682) is 2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one is COc1cc(Cl)ccc1C1CN(c2nc(-c3ccncc3C)cc(=O)n2C)CCO1.
What is the InChIKey of 2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one?
The InChIKey is AYYHHDAPKCIBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-14-12-24-7-6-16(14)18-11-21(28)26(2)22(25-18)27-8-9-30-20(13-27)17-5-4-15(23)10-19(17)29-3/h4-7,10-12,20H,8-9,13H2,1-3H3.
What are the key properties of 2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one?
2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one has a molecular weight of 426.90 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-methoxyphenyl)morpholin-4-yl]-3-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-4-one is sourced from PubChem (CID 76722682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).