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

C21H17ClFN3O2 — CID 53146959

IUPAC(5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOc1ccc(-c2ncc3c(n2)CCN(C(=O)c2cc(Cl)ccc2F)C3)cc1
InChIInChI=1S/C21H17ClFN3O2/c1-28-16-5-2-13(3-6-16)20-24-11-14-12-26(9-8-19(14)25-20)21(27)17-10-15(22)4-7-18(17)23/h2-7,10-11H,8-9,12H2,1H3
InChIKeyBAHHOOJKKMVDQD-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.14
Rot. Bonds3

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

(5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 53146959) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID53146959
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name(5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOc1ccc(-c2ncc3c(n2)CCN(C(=O)c2cc(Cl)ccc2F)C3)cc1
InChIInChI=1S/C21H17ClFN3O2/c1-28-16-5-2-13(3-6-16)20-24-11-14-12-26(9-8-19(14)25-20)21(27)17-10-15(22)4-7-18(17)23/h2-7,10-11H,8-9,12H2,1H3
InChIKeyBAHHOOJKKMVDQD-UHFFFAOYSA-N
XLogP4.14
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 53146959) is (5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is COc1ccc(-c2ncc3c(n2)CCN(C(=O)c2cc(Cl)ccc2F)C3)cc1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is BAHHOOJKKMVDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-28-16-5-2-13(3-6-16)20-24-11-14-12-26(9-8-19(14)25-20)21(27)17-10-15(22)4-7-18(17)23/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of (5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 397.84 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 53146959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).