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

C20H19ClN4O2 — CID 135918718

IUPAC2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(O)c(Cl)c2)CC3)cc1
InChIInChI=1S/C20H19ClN4O2/c21-16-9-12(1-6-18(16)26)10-25-8-7-17-15(11-25)20(27)24-19(23-17)13-2-4-14(22)5-3-13/h1-6,9,26H,7-8,10-11,22H2,(H,23,24,27)
InChIKeyKIWLCAUUHQFGAI-UHFFFAOYSA-N
MW382.85 g/mol
LogP2.94
Rot. Bonds3

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

2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918718) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918718
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(O)c(Cl)c2)CC3)cc1
InChIInChI=1S/C20H19ClN4O2/c21-16-9-12(1-6-18(16)26)10-25-8-7-17-15(11-25)20(27)24-19(23-17)13-2-4-14(22)5-3-13/h1-6,9,26H,7-8,10-11,22H2,(H,23,24,27)
InChIKeyKIWLCAUUHQFGAI-UHFFFAOYSA-N
XLogP2.94
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918282
2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865057
2-(4-aminophenyl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919994
2-(4-aminophenyl)-6-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945893
6-[(3-chloro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918703
2-(4-aminophenyl)-6-[(2-chlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917641
2-(4-aminophenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920154
6-[(3-chloro-4-hydroxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918713
2-(4-aminophenyl)-6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943473
2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918618
2-(4-aminophenyl)-6-[[6-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945973
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918718) is 2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(O)c(Cl)c2)CC3)cc1.
What is the InChIKey of 2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KIWLCAUUHQFGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-16-9-12(1-6-18(16)26)10-25-8-7-17-15(11-25)20(27)24-19(23-17)13-2-4-14(22)5-3-13/h1-6,9,26H,7-8,10-11,22H2,(H,23,24,27).
What are the key properties of 2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 382.85 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).