4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine

C12H17N7O2 — CID 80814642

IUPAC4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCc2nccn2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N7O2/c1-3-4-14-11-10(19(20)21)12(17-8-16-11)15-7-9-13-5-6-18(9)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16,17)
InChIKeyBYAYSIAFXHZYKG-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.55
Rot. Bonds7

About 4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80814642) has the molecular formula C12H17N7O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID80814642
Molecular FormulaC12H17N7O2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCc2nccn2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N7O2/c1-3-4-14-11-10(19(20)21)12(17-8-16-11)15-7-9-13-5-6-18(9)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16,17)
InChIKeyBYAYSIAFXHZYKG-UHFFFAOYSA-N
XLogP1.55
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.55
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

6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 78955451
N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 79738662
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
6-(2-methylimidazol-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80852878
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
CID 80809506
4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839148
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80771549
2-hydrazinyl-6-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 114045033
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 80814642) is 4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NCc2nccn2C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is BYAYSIAFXHZYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O2/c1-3-4-14-11-10(19(20)21)12(17-8-16-11)15-7-9-13-5-6-18(9)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 291.31 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80814642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).