4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine

C16H22N6O3 — CID 4528431

IUPAC4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1nc(NCCC(C)C)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N6O3/c1-10(2)8-9-18-16-20-14(17)13(22(23)24)15(21-16)19-11-6-4-5-7-12(11)25-3/h4-7,10H,8-9H2,1-3H3,(H4,17,18,19,20,21)
InChIKeyWFTNYVFLIWOVLE-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.18
Rot. Bonds8

About 4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine

4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 4528431) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID4528431
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1nc(NCCC(C)C)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N6O3/c1-10(2)8-9-18-16-20-14(17)13(22(23)24)15(21-16)19-11-6-4-5-7-12(11)25-3/h4-7,10H,8-9H2,1-3H3,(H4,17,18,19,20,21)
InChIKeyWFTNYVFLIWOVLE-UHFFFAOYSA-N
XLogP3.18
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine (CID 4528431) is 4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine is COc1ccccc1Nc1nc(NCCC(C)C)nc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is WFTNYVFLIWOVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-10(2)8-9-18-16-20-14(17)13(22(23)24)15(21-16)19-11-6-4-5-7-12(11)25-3/h4-7,10H,8-9H2,1-3H3,(H4,17,18,19,20,21).
What are the key properties of 4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 346.39 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 4528431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).