N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine

C10H13N7O2 — CID 114691192

IUPACN-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine
SMILESCCCn1nncc1-c1ncnc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O2/c1-3-4-16-7(5-14-15-16)8-9(17(18)19)10(11-2)13-6-12-8/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyGGKRVFVVIZIJEB-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.10
Rot. Bonds5

About N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine

N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine (PubChem CID 114691192) has the molecular formula C10H13N7O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine
PubChem CID114691192
Molecular FormulaC10H13N7O2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC NameN-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine
SMILESCCCn1nncc1-c1ncnc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O2/c1-3-4-16-7(5-14-15-16)8-9(17(18)19)10(11-2)13-6-12-8/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyGGKRVFVVIZIJEB-UHFFFAOYSA-N
XLogP1.10
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.10
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

N-methyl-3-(3-propyltriazol-4-yl)pyrazin-2-amine
CID 114691130
N-ethyl-5-methoxy-6-(3-propyltriazol-4-yl)pyrimidin-4-amine
CID 114691125
N-methyl-6-(1-methylpyrazol-3-yl)-5-nitropyrimidin-4-amine
CID 103132085
5-ethyl-N-methyl-6-(3-methyltriazol-4-yl)pyrimidin-4-amine
CID 114690953
6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 112726555
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
CID 80776075
4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80839033
6-heptoxy-N-methyl-5-nitropyrimidin-4-amine
CID 80861777
N-methyl-6-methylsulfanyl-5-nitropyrimidin-4-amine
CID 80886578
N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine
CID 80861886
4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 78958767

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine?
The IUPAC name of N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine (CID 114691192) is N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine is CCCn1nncc1-c1ncnc(NC)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine?
The InChIKey is GGKRVFVVIZIJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O2/c1-3-4-16-7(5-14-15-16)8-9(17(18)19)10(11-2)13-6-12-8/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine?
N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine has a molecular weight of 263.26 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-6-(3-propyltriazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 114691192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).