4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine

C14H16N6O3 — CID 3541811

IUPAC4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
SMILESC=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1
InChIInChI=1S/C14H16N6O3/c1-3-8-16-14-18-12(15)11(20(21)22)13(19-14)17-9-6-4-5-7-10(9)23-2/h3-7H,1,8H2,2H3,(H4,15,16,17,18,19)
InChIKeyPYLUOPUVSPZRAE-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.32
Rot. Bonds7

About 4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine

4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine (PubChem CID 3541811) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
PubChem CID3541811
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
SMILESC=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1
InChIInChI=1S/C14H16N6O3/c1-3-8-16-14-18-12(15)11(20(21)22)13(19-14)17-9-6-4-5-7-10(9)23-2/h3-7H,1,8H2,2H3,(H4,15,16,17,18,19)
InChIKeyPYLUOPUVSPZRAE-UHFFFAOYSA-N
XLogP2.32
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
N-(4-methoxyphenyl)-5-nitropyridin-2-amine
CID 2848906
(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)-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
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
N-Furan-2-ylmethyl-N'-(2-methoxy-phenyl)-5-nitro-pyrimidine-2,4,6-triamine
CID 3834358
N-{4-amino-6-[(4-ethoxyphenyl)amino]-5-nitropyrimidin-2-yl}glycine
CID 3837489

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine (CID 3541811) is 4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine is C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1.
What is the InChIKey of 4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
The InChIKey is PYLUOPUVSPZRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3/c1-3-8-16-14-18-12(15)11(20(21)22)13(19-14)17-9-6-4-5-7-10(9)23-2/h3-7H,1,8H2,2H3,(H4,15,16,17,18,19).
What are the key properties of 4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine has a molecular weight of 316.32 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 3541811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).