4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine

C18H18N6O3 — CID 4656900

IUPAC4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N6O3/c1-23(13-6-4-3-5-7-13)18-21-16(19)15(24(25)26)17(22-18)20-12-8-10-14(27-2)11-9-12/h3-11H,1-2H3,(H3,19,20,21,22)
InChIKeyLRQRJQKPPPSNBI-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.49
Rot. Bonds6

About 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine

4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 4656900) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
PubChem CID4656900
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N6O3/c1-23(13-6-4-3-5-7-13)18-21-16(19)15(24(25)26)17(22-18)20-12-8-10-14(27-2)11-9-12/h3-11H,1-2H3,(H3,19,20,21,22)
InChIKeyLRQRJQKPPPSNBI-UHFFFAOYSA-N
XLogP3.49
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
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

N*2*-Benzyl-N*4*-(4-methoxy-phenyl)-6-methyl-pyrimidine-2,4-diamine
CID 807557
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
N-(4-methoxyphenyl)-5-nitropyridin-2-amine
CID 2848906
6-(cyclohexylmethoxy)-2-N-(4-methoxyphenyl)-5-nitrosopyrimidine-2,4-diamine
CID 5329601
N-(4-methoxyphenyl)-5-piperidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 757617
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
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

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine (CID 4656900) is 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine is COc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is LRQRJQKPPPSNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-23(13-6-4-3-5-7-13)18-21-16(19)15(24(25)26)17(22-18)20-12-8-10-14(27-2)11-9-12/h3-11H,1-2H3,(H3,19,20,21,22).
What are the key properties of 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 366.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 4656900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).