4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine

C14H12N6O2 — CID 5328078

IUPAC4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESNc1cc2ncnc(NCc3ccccc3[N+](=O)[O-])c2cn1
InChIInChI=1S/C14H12N6O2/c15-13-5-11-10(7-16-13)14(19-8-18-11)17-6-9-3-1-2-4-12(9)20(21)22/h1-5,7-8H,6H2,(H2,15,16)(H,17,18,19)
InChIKeyCJGIANITKCSLRQ-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.13
Rot. Bonds4

About 4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine

4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 5328078) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID5328078
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESNc1cc2ncnc(NCc3ccccc3[N+](=O)[O-])c2cn1
InChIInChI=1S/C14H12N6O2/c15-13-5-11-10(7-16-13)14(19-8-18-11)17-6-9-3-1-2-4-12(9)20(21)22/h1-5,7-8H,6H2,(H2,15,16)(H,17,18,19)
InChIKeyCJGIANITKCSLRQ-UHFFFAOYSA-N
XLogP2.13
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Spautin-1
CID 51037431
6-Nitroquipazine
CID 5012
4-N-(3-bromophenyl)-7-N-methylpyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328252
N-Benzylquinazolin-4-amine
CID 616573
Quinazolin-2-amine
CID 519332
Sri-9439
CID 446752
6-Amino-4-[(3-methylphenyl)amino]pyrido[3,4-d]pyrimidine
CID 5328375
6-N-methyl-4-N-(3-methylphenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328376
N-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)quinolin-7-amine
CID 10248318
N-benzyl-2-(pyridin-3-yl)quinazolin-4-amine
CID 667555
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 10267580
N-(2-phenylethyl)quinazolin-4-amine
CID 198909

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine (CID 5328078) is 4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine is Nc1cc2ncnc(NCc3ccccc3[N+](=O)[O-])c2cn1.
What is the InChIKey of 4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is CJGIANITKCSLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2/c15-13-5-11-10(7-16-13)14(19-8-18-11)17-6-9-3-1-2-4-12(9)20(21)22/h1-5,7-8H,6H2,(H2,15,16)(H,17,18,19).
What are the key properties of 4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 296.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-nitrophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 5328078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).