(3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C21H18ClN3O2 — CID 53146948

IUPAC(3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOc1ccc(-c2ncc3c(n2)CCN(C(=O)c2cccc(Cl)c2)C3)cc1
InChIInChI=1S/C21H18ClN3O2/c1-27-18-7-5-14(6-8-18)20-23-12-16-13-25(10-9-19(16)24-20)21(26)15-3-2-4-17(22)11-15/h2-8,11-12H,9-10,13H2,1H3
InChIKeyOHFZGEZHNWUBBC-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.00
Rot. Bonds3

About (3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

(3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 53146948) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID53146948
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOc1ccc(-c2ncc3c(n2)CCN(C(=O)c2cccc(Cl)c2)C3)cc1
InChIInChI=1S/C21H18ClN3O2/c1-27-18-7-5-14(6-8-18)20-23-12-16-13-25(10-9-19(16)24-20)21(26)15-3-2-4-17(22)11-15/h2-8,11-12H,9-10,13H2,1H3
InChIKeyOHFZGEZHNWUBBC-UHFFFAOYSA-N
XLogP4.00
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 53146948) is (3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is COc1ccc(-c2ncc3c(n2)CCN(C(=O)c2cccc(Cl)c2)C3)cc1.
What is the InChIKey of (3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is OHFZGEZHNWUBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-27-18-7-5-14(6-8-18)20-23-12-16-13-25(10-9-19(16)24-20)21(26)15-3-2-4-17(22)11-15/h2-8,11-12H,9-10,13H2,1H3.
What are the key properties of (3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 379.85 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 53146948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).