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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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).