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

C16H22N6O4 — CID 3336201

IUPAC2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCC(C)Nc1nc(N)c([N+](=O)[O-])c(Nc2cc(OC)ccc2OC)n1
InChIInChI=1S/C16H22N6O4/c1-5-9(2)18-16-20-14(17)13(22(23)24)15(21-16)19-11-8-10(25-3)6-7-12(11)26-4/h6-9H,5H2,1-4H3,(H4,17,18,19,20,21)
InChIKeyPRNSIJYOJBHTBQ-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.94
Rot. Bonds8

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

2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3336201) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3336201
Molecular FormulaC16H22N6O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCC(C)Nc1nc(N)c([N+](=O)[O-])c(Nc2cc(OC)ccc2OC)n1
InChIInChI=1S/C16H22N6O4/c1-5-9(2)18-16-20-14(17)13(22(23)24)15(21-16)19-11-8-10(25-3)6-7-12(11)26-4/h6-9H,5H2,1-4H3,(H4,17,18,19,20,21)
InChIKeyPRNSIJYOJBHTBQ-UHFFFAOYSA-N
XLogP2.94
TPSA137.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.94
H-Bond Donors ≤ 53
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

(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
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
N'-(2,5-Dimethoxy-phenyl)-N-furan-2-ylmethyl-5-nitro-pyrimidine-2,4,6-triamine
CID 3632532
2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3633635
2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3786263
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
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
2-N-(4-ethoxyphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
CID 4322814

Frequently Asked Questions

What is the IUPAC name of 2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3336201) is 2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is CCC(C)Nc1nc(N)c([N+](=O)[O-])c(Nc2cc(OC)ccc2OC)n1.
What is the InChIKey of 2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is PRNSIJYOJBHTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4/c1-5-9(2)18-16-20-14(17)13(22(23)24)15(21-16)19-11-8-10(25-3)6-7-12(11)26-4/h6-9H,5H2,1-4H3,(H4,17,18,19,20,21).
What are the key properties of 2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 362.39 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3336201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).