6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine

C10H13N7O3 — CID 106598671

IUPAC6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(Oc2ncn(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O3/c1-3-4-11-8-7(17(18)19)9(13-5-12-8)20-10-14-6-16(2)15-10/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyDCILOVLQHKTSMT-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.13
Rot. Bonds6

About 6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine

6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 106598671) has the molecular formula C10H13N7O3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
PubChem CID106598671
Molecular FormulaC10H13N7O3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(Oc2ncn(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O3/c1-3-4-11-8-7(17(18)19)9(13-5-12-8)20-10-14-6-16(2)15-10/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyDCILOVLQHKTSMT-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
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'}

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Related Compounds

5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
CID 80861313
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyridin-2-amine
CID 106598821
3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline
CID 106598559
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 82008983
6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80875139
5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
CID 80844165
N,5-diethyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidin-4-amine
CID 106598749
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine (CID 106598671) is 6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(Oc2ncn(C)n2)c1[N+](=O)[O-].
What is the InChIKey of 6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is DCILOVLQHKTSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O3/c1-3-4-11-8-7(17(18)19)9(13-5-12-8)20-10-14-6-16(2)15-10/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine?
6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 279.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 106598671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).