6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

C13H13N5O2 — CID 2764119

IUPAC6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESNc1ncc2c(n1)CCN(c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C13H13N5O2/c14-13-15-7-9-8-17(6-5-12(9)16-13)10-1-3-11(4-2-10)18(19)20/h1-4,7H,5-6,8H2,(H2,14,15,16)
InChIKeyFSQHKWCABLZPDN-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.53
Rot. Bonds2

About 6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 2764119) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID2764119
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESNc1ncc2c(n1)CCN(c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C13H13N5O2/c14-13-15-7-9-8-17(6-5-12(9)16-13)10-1-3-11(4-2-10)18(19)20/h1-4,7H,5-6,8H2,(H2,14,15,16)
InChIKeyFSQHKWCABLZPDN-UHFFFAOYSA-N
XLogP1.53
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 2764119) is 6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is Nc1ncc2c(n1)CCN(c1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of 6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is FSQHKWCABLZPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c14-13-15-7-9-8-17(6-5-12(9)16-13)10-1-3-11(4-2-10)18(19)20/h1-4,7H,5-6,8H2,(H2,14,15,16).
What are the key properties of 6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 271.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 2764119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).