4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine

C13H12N6 — CID 5328064

IUPAC4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESNc1cccc(Nc2ncnc3cc(N)ncc23)c1
InChIInChI=1S/C13H12N6/c14-8-2-1-3-9(4-8)19-13-10-6-16-12(15)5-11(10)17-7-18-13/h1-7H,14H2,(H2,15,16)(H,17,18,19)
InChIKeyLLVSJVCHNFCBSQ-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.93
Rot. Bonds2

About 4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine

4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 5328064) has the molecular formula C13H12N6 and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID5328064
Molecular FormulaC13H12N6
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESNc1cccc(Nc2ncnc3cc(N)ncc23)c1
InChIInChI=1S/C13H12N6/c14-8-2-1-3-9(4-8)19-13-10-6-16-12(15)5-11(10)17-7-18-13/h1-7H,14H2,(H2,15,16)(H,17,18,19)
InChIKeyLLVSJVCHNFCBSQ-UHFFFAOYSA-N
XLogP1.93
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine (CID 5328064) is 4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine is Nc1cccc(Nc2ncnc3cc(N)ncc23)c1.
What is the InChIKey of 4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is LLVSJVCHNFCBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6/c14-8-2-1-3-9(4-8)19-13-10-6-16-12(15)5-11(10)17-7-18-13/h1-7H,14H2,(H2,15,16)(H,17,18,19).
What are the key properties of 4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 252.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 5328064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).