5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine

C15H14N6O2 — CID 23323050

IUPAC5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1ccnc2c([N+](=O)[O-])cc(Cc3cnc(N)nc3N)cc12
InChIInChI=1S/C15H14N6O2/c1-8-2-3-18-13-11(8)5-9(6-12(13)21(22)23)4-10-7-19-15(17)20-14(10)16/h2-3,5-7H,4H2,1H3,(H4,16,17,19,20)
InChIKeyCCUBNVSZBQUGLD-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.00
Rot. Bonds3

About 5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine

5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 23323050) has the molecular formula C15H14N6O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is 5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine
PubChem CID23323050
Molecular FormulaC15H14N6O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1ccnc2c([N+](=O)[O-])cc(Cc3cnc(N)nc3N)cc12
InChIInChI=1S/C15H14N6O2/c1-8-2-3-18-13-11(8)5-9(6-12(13)21(22)23)4-10-7-19-15(17)20-14(10)16/h2-3,5-7H,4H2,1H3,(H4,16,17,19,20)
InChIKeyCCUBNVSZBQUGLD-UHFFFAOYSA-N
XLogP2.00
TPSA133.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine (CID 23323050) is 5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine is Cc1ccnc2c([N+](=O)[O-])cc(Cc3cnc(N)nc3N)cc12.
What is the InChIKey of 5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is CCUBNVSZBQUGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2/c1-8-2-3-18-13-11(8)5-9(6-12(13)21(22)23)4-10-7-19-15(17)20-14(10)16/h2-3,5-7H,4H2,1H3,(H4,16,17,19,20).
What are the key properties of 5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine?
5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 310.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 23323050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).