6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine

C13H18N6O3 — CID 22538924

IUPAC6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
SMILESCOCC(C)Nc1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N6O3/c1-8-5-10(3)18(17-8)13-11(19(20)21)12(14-7-15-13)16-9(2)6-22-4/h5,7,9H,6H2,1-4H3,(H,14,15,16)
InChIKeyBTXPSKCYEMPCFC-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.63
Rot. Bonds6

About 6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine

6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine (PubChem CID 22538924) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
PubChem CID22538924
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
SMILESCOCC(C)Nc1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N6O3/c1-8-5-10(3)18(17-8)13-11(19(20)21)12(14-7-15-13)16-9(2)6-22-4/h5,7,9H,6H2,1-4H3,(H,14,15,16)
InChIKeyBTXPSKCYEMPCFC-UHFFFAOYSA-N
XLogP1.63
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.63
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

6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 22534887
6-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532939
N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490587
6-(3,5-dimethylpyrazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532016
4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480956
6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539034
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
CID 23490952
2-[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-1,1-diphenylhydrazine
CID 22530763
N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
CID 22538664
6-N-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22538641
4-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527926
6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22538876

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine (CID 22538924) is 6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine is COCC(C)Nc1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-].
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine?
The InChIKey is BTXPSKCYEMPCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-8-5-10(3)18(17-8)13-11(19(20)21)12(14-7-15-13)16-9(2)6-22-4/h5,7,9H,6H2,1-4H3,(H,14,15,16).
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine?
6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine has a molecular weight of 306.33 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22538924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).