4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine

C14H25N7O2 — CID 23491719

IUPAC4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(NN2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N7O2/c1-4-5-6-19(3)14-12(21(22)23)13(15-11-16-14)17-20-9-7-18(2)8-10-20/h11H,4-10H2,1-3H3,(H,15,16,17)
InChIKeyJXVNHXYSFHJAHC-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.20
Rot. Bonds7

About 4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine

4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23491719) has the molecular formula C14H25N7O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID23491719
Molecular FormulaC14H25N7O2
Molecular Weight323.40 g/mol
Exact Mass323.21
IUPAC Name4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(NN2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N7O2/c1-4-5-6-19(3)14-12(21(22)23)13(15-11-16-14)17-20-9-7-18(2)8-10-20/h11H,4-10H2,1-3H3,(H,15,16,17)
InChIKeyJXVNHXYSFHJAHC-UHFFFAOYSA-N
XLogP1.20
TPSA90.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
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-[cyanomethyl-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493285
4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23491748
6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine
CID 23489696
4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23491775
4-N-butyl-6-N-(2-fluorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491728
6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23482643
4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491846
N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23489511
4-N-butyl-4-N-methyl-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23491754
4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491739
6-(2-tert-butylhydrazinyl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526414
6-hydrazinyl-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
CID 80914009

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine (CID 23491719) is 4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine is CCCCN(C)c1ncnc(NN2CCN(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is JXVNHXYSFHJAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N7O2/c1-4-5-6-19(3)14-12(21(22)23)13(15-11-16-14)17-20-9-7-18(2)8-10-20/h11H,4-10H2,1-3H3,(H,15,16,17).
What are the key properties of 4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 323.40 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23491719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).