N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine

C10H13N7O3 — CID 106303488

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine
SMILESCCn1cnnc1CNc1ncnc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O3/c1-3-16-6-14-15-7(16)4-11-9-8(17(18)19)10(20-2)13-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyLMZURLGGUMVALV-UHFFFAOYSA-N
MW279.26 g/mol
LogP0.62
Rot. Bonds6

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine (PubChem CID 106303488) has the molecular formula C10H13N7O3 and a molecular weight of 279.26 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine
PubChem CID106303488
Molecular FormulaC10H13N7O3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine
SMILESCCn1cnnc1CNc1ncnc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O3/c1-3-16-6-14-15-7(16)4-11-9-8(17(18)19)10(20-2)13-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyLMZURLGGUMVALV-UHFFFAOYSA-N
XLogP0.62
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-methoxy-6-N-methylpyrimidine-4,6-diamine
CID 106304492
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 106303932
6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine
CID 114694645
6-N-ethyl-4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylpyrimidine-4,6-diamine
CID 106304510
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150
4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde
CID 114170948
6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine
CID 114701012
[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
CID 4254994
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 106303917

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine (CID 106303488) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine is CCn1cnnc1CNc1ncnc(OC)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine?
The InChIKey is LMZURLGGUMVALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O3/c1-3-16-6-14-15-7(16)4-11-9-8(17(18)19)10(20-2)13-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine has a molecular weight of 279.26 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 106303488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).