6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine

C15H17Cl2N7O2 — CID 22526342

IUPAC6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCN1CCN(Nc2ncnc(Nc3cc(Cl)ccc3Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17Cl2N7O2/c1-22-4-6-23(7-5-22)21-15-13(24(25)26)14(18-9-19-15)20-12-8-10(16)2-3-11(12)17/h2-3,8-9H,4-7H2,1H3,(H2,18,19,20,21)
InChIKeyAUMARIBEAWIQIU-UHFFFAOYSA-N
MW398.25 g/mol
LogP3.01
Rot. Bonds5

About 6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine

6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22526342) has the molecular formula C15H17Cl2N7O2 and a molecular weight of 398.25 g/mol. Its IUPAC name is 6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22526342
Molecular FormulaC15H17Cl2N7O2
Molecular Weight398.25 g/mol
Exact Mass397.08
IUPAC Name6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCN1CCN(Nc2ncnc(Nc3cc(Cl)ccc3Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17Cl2N7O2/c1-22-4-6-23(7-5-22)21-15-13(24(25)26)14(18-9-19-15)20-12-8-10(16)2-3-11(12)17/h2-3,8-9H,4-7H2,1H3,(H2,18,19,20,21)
InChIKeyAUMARIBEAWIQIU-UHFFFAOYSA-N
XLogP3.01
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526397
6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530775
6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23482643
4-N-(2,5-dichlorophenyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485490
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484186
6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 22526362
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526326
4-N-cyclohexyl-6-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487733
4-N-(2,5-dichlorophenyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530862
6-(2-tert-butylhydrazinyl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526414
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22526349
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine (CID 22526342) is 6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine is CN1CCN(Nc2ncnc(Nc3cc(Cl)ccc3Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is AUMARIBEAWIQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N7O2/c1-22-4-6-23(7-5-22)21-15-13(24(25)26)14(18-9-19-15)20-12-8-10(16)2-3-11(12)17/h2-3,8-9H,4-7H2,1H3,(H2,18,19,20,21).
What are the key properties of 6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 398.25 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22526342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).