6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H21Cl2N3O3 — CID 135918661

IUPAC6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3nc(-c4ccc(Cl)cc4)[nH]c(=O)c3C2)cc(Cl)c1OC
InChIInChI=1S/C22H21Cl2N3O3/c1-29-19-10-13(9-17(24)20(19)30-2)11-27-8-7-18-16(12-27)22(28)26-21(25-18)14-3-5-15(23)6-4-14/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,26,28)
InChIKeyOJPQXQMGWQQJNK-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.32
Rot. Bonds5

About 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918661) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918661
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3nc(-c4ccc(Cl)cc4)[nH]c(=O)c3C2)cc(Cl)c1OC
InChIInChI=1S/C22H21Cl2N3O3/c1-29-19-10-13(9-17(24)20(19)30-2)11-27-8-7-18-16(12-27)22(28)26-21(25-18)14-3-5-15(23)6-4-14/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,26,28)
InChIKeyOJPQXQMGWQQJNK-UHFFFAOYSA-N
XLogP4.32
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920197
2-(4-chlorophenyl)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918282
6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918691
6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918368
6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918654
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918331
2-(4-chlorophenyl)-6-[(2,4-dimethoxy-6-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917024
6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942598
6-[(4-fluoro-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919736
2-(4-chlorophenyl)-7-[(3,5-dimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865239
6-[(3-chloro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918732

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918661) is 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(CN2CCc3nc(-c4ccc(Cl)cc4)[nH]c(=O)c3C2)cc(Cl)c1OC.
What is the InChIKey of 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OJPQXQMGWQQJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-29-19-10-13(9-17(24)20(19)30-2)11-27-8-7-18-16(12-27)22(28)26-21(25-18)14-3-5-15(23)6-4-14/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,26,28).
What are the key properties of 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 446.33 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).