7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H20ClFN4O3 — CID 155113621

IUPAC7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CNc2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccc(Cl)c(F)c2)C3)cc1
InChIInChI=1S/C22H20ClFN4O3/c1-31-15-5-2-13(3-6-15)11-25-22-26-19-12-28(9-8-16(19)20(29)27-22)21(30)14-4-7-17(23)18(24)10-14/h2-7,10H,8-9,11-12H2,1H3,(H2,25,26,27,29)
InChIKeyOOQMTYBVRVSPRC-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.38
Rot. Bonds5

About 7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113621) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID155113621
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CNc2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccc(Cl)c(F)c2)C3)cc1
InChIInChI=1S/C22H20ClFN4O3/c1-31-15-5-2-13(3-6-15)11-25-22-26-19-12-28(9-8-16(19)20(29)27-22)21(30)14-4-7-17(23)18(24)10-14/h2-7,10H,8-9,11-12H2,1H3,(H2,25,26,27,29)
InChIKeyOOQMTYBVRVSPRC-UHFFFAOYSA-N
XLogP3.38
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113591
7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 155113593
4-[7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-2-fluoro-N-methylbenzamide
CID 161184726
7-(3,4-dichlorobenzoyl)-3-(3-methoxy-5-methylsulfonylphenyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155691243
7-(3,4-dichlorobenzoyl)-2-[(2,4-difluorophenyl)methylamino]-3-(2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113291
7-(3,4-dimethoxybenzoyl)-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707059
6-(2-fluorobenzoyl)-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622498
12-(3,4-dichlorobenzoyl)-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342725
1-[4-[2-[(4-methoxyphenyl)methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169022
2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113222
(6-chloronaphthalen-2-yl)-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)methanone
CID 167857550
7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719594

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 155113621) is 7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CNc2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccc(Cl)c(F)c2)C3)cc1.
What is the InChIKey of 7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OOQMTYBVRVSPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-31-15-5-2-13(3-6-15)11-25-22-26-19-12-28(9-8-16(19)20(29)27-22)21(30)14-4-7-17(23)18(24)10-14/h2-7,10H,8-9,11-12H2,1H3,(H2,25,26,27,29).
What are the key properties of 7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 442.88 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).