2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine

C15H20N6O3 — CID 3786263

IUPAC2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCC(C)Nc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1
InChIInChI=1S/C15H20N6O3/c1-4-9(2)17-15-19-13(16)12(21(22)23)14(20-15)18-10-7-5-6-8-11(10)24-3/h5-9H,4H2,1-3H3,(H4,16,17,18,19,20)
InChIKeyWBCAUQJLDJNULE-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.93
Rot. Bonds7

About 2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine

2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3786263) has the molecular formula C15H20N6O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3786263
Molecular FormulaC15H20N6O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCC(C)Nc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1
InChIInChI=1S/C15H20N6O3/c1-4-9(2)17-15-19-13(16)12(21(22)23)14(20-15)18-10-7-5-6-8-11(10)24-3/h5-9H,4H2,1-3H3,(H4,16,17,18,19,20)
InChIKeyWBCAUQJLDJNULE-UHFFFAOYSA-N
XLogP2.93
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.93
H-Bond Donors ≤ 53
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

1-(2-Methoxyphenyl)-4-(5-nitropyridin-2-yl)piperazine
CID 2848878
(4,6-Dimethylpyrimidin-2-yl)(2-methoxy-4-nitrophenyl)amine, chloride
CID 2967638
2-[[4-Amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol
CID 3294594
2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3336201
4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
CID 3541811
4-N-(2-methoxyphenyl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3618391
2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3633635
6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
CID 3807312
N4-(2,5-dimethoxyphenyl)-N2-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3824882
N-{4-amino-6-[(4-ethoxyphenyl)amino]-5-nitropyrimidin-2-yl}glycine
CID 3837489
4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3937798
2-[[6-Amino-2-(4-methoxyanilino)-5-nitro-4-pyrimidinyl]amino]ethanol
CID 4269045

Frequently Asked Questions

What is the IUPAC name of 2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3786263) is 2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is CCC(C)Nc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1.
What is the InChIKey of 2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is WBCAUQJLDJNULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3/c1-4-9(2)17-15-19-13(16)12(21(22)23)14(20-15)18-10-7-5-6-8-11(10)24-3/h5-9H,4H2,1-3H3,(H4,16,17,18,19,20).
What are the key properties of 2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 332.36 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3786263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).