6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine

C20H14ClFN6O2 — CID 22537907

IUPAC6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc2c(Nc3ncnc(Nc4ccc(F)c(Cl)c4)c3[N+](=O)[O-])cccc2n1
InChIInChI=1S/C20H14ClFN6O2/c1-11-5-7-13-16(25-11)3-2-4-17(13)27-20-18(28(29)30)19(23-10-24-20)26-12-6-8-15(22)14(21)9-12/h2-10H,1H3,(H2,23,24,26,27)
InChIKeyAUNQBRGRWAVERW-UHFFFAOYSA-N
MW424.82 g/mol
LogP5.52
Rot. Bonds5

About 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine

6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22537907) has the molecular formula C20H14ClFN6O2 and a molecular weight of 424.82 g/mol. Its IUPAC name is 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22537907
Molecular FormulaC20H14ClFN6O2
Molecular Weight424.82 g/mol
Exact Mass424.09
IUPAC Name6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc2c(Nc3ncnc(Nc4ccc(F)c(Cl)c4)c3[N+](=O)[O-])cccc2n1
InChIInChI=1S/C20H14ClFN6O2/c1-11-5-7-13-16(25-11)3-2-4-17(13)27-20-18(28(29)30)19(23-10-24-20)26-12-6-8-15(22)14(21)9-12/h2-10H,1H3,(H2,23,24,26,27)
InChIKeyAUNQBRGRWAVERW-UHFFFAOYSA-N
XLogP5.52
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.82
LogP ≤ 55.52
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 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine (CID 22537907) is 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine is Cc1ccc2c(Nc3ncnc(Nc4ccc(F)c(Cl)c4)c3[N+](=O)[O-])cccc2n1.
What is the InChIKey of 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is AUNQBRGRWAVERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN6O2/c1-11-5-7-13-16(25-11)3-2-4-17(13)27-20-18(28(29)30)19(23-10-24-20)26-12-6-8-15(22)14(21)9-12/h2-10H,1H3,(H2,23,24,26,27).
What are the key properties of 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 424.82 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22537907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).