2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one

C13H10ClN5O — CID 54613439

IUPAC2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one
SMILESNc1nc(Nc2ccc(Cl)cc2)c2cc[nH]c(=O)c2n1
InChIInChI=1S/C13H10ClN5O/c14-7-1-3-8(4-2-7)17-11-9-5-6-16-12(20)10(9)18-13(15)19-11/h1-6H,(H,16,20)(H3,15,17,18,19)
InChIKeyBSZDCBJQBNDYCZ-UHFFFAOYSA-N
MW287.71 g/mol
LogP2.30
Rot. Bonds2

About 2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one

2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 54613439) has the molecular formula C13H10ClN5O and a molecular weight of 287.71 g/mol. Its IUPAC name is 2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID54613439
Molecular FormulaC13H10ClN5O
Molecular Weight287.71 g/mol
Exact Mass287.06
IUPAC Name2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one
SMILESNc1nc(Nc2ccc(Cl)cc2)c2cc[nH]c(=O)c2n1
InChIInChI=1S/C13H10ClN5O/c14-7-1-3-8(4-2-7)17-11-9-5-6-16-12(20)10(9)18-13(15)19-11/h1-6H,(H,16,20)(H3,15,17,18,19)
InChIKeyBSZDCBJQBNDYCZ-UHFFFAOYSA-N
XLogP2.30
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(4-chlorophenyl)-7H-purine-2,6-diamine
CID 14091121
5-chloro-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 80761203
N-[2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]formamide
CID 135496583
2-amino-4-(4-chloroanilino)-6-oxo-1H-pyrimidine-5-carboxamide
CID 135854192
6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one
CID 136808617
4-N-(4-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 117102157
4-N-(4-chlorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 117101960
5-(4-chloroanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
CID 135403347
2-N-(4-chlorophenyl)-6-methylpyridine-2,3-diamine
CID 79020853
2-chloro-N-(4-chlorophenyl)quinazolin-4-amine
CID 22692704
6-chloro-3-fluoro-N-(4-fluorophenyl)pyridin-2-amine
CID 90134132
4-N-(4-chlorophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 80760537

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one (CID 54613439) is 2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one is Nc1nc(Nc2ccc(Cl)cc2)c2cc[nH]c(=O)c2n1.
What is the InChIKey of 2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is BSZDCBJQBNDYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O/c14-7-1-3-8(4-2-7)17-11-9-5-6-16-12(20)10(9)18-13(15)19-11/h1-6H,(H,16,20)(H3,15,17,18,19).
What are the key properties of 2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one?
2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 287.71 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chloroanilino)-7H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 54613439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).