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

C13H18N6O3 — CID 3268515

IUPAC2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCC(C)Nc1nc(N)c([N+](=O)[O-])c(NCc2ccco2)n1
InChIInChI=1S/C13H18N6O3/c1-3-8(2)16-13-17-11(14)10(19(20)21)12(18-13)15-7-9-5-4-6-22-9/h4-6,8H,3,7H2,1-2H3,(H4,14,15,16,17,18)
InChIKeySSOQKBNOMLUIQC-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.38
Rot. Bonds7

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

2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3268515) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3268515
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCC(C)Nc1nc(N)c([N+](=O)[O-])c(NCc2ccco2)n1
InChIInChI=1S/C13H18N6O3/c1-3-8(2)16-13-17-11(14)10(19(20)21)12(18-13)15-7-9-5-4-6-22-9/h4-6,8H,3,7H2,1-2H3,(H4,14,15,16,17,18)
InChIKeySSOQKBNOMLUIQC-UHFFFAOYSA-N
XLogP2.38
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.38
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'}

Analyze 2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine (CID 3268515) is 2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine is CCC(C)Nc1nc(N)c([N+](=O)[O-])c(NCc2ccco2)n1.
What is the InChIKey of 2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is SSOQKBNOMLUIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-3-8(2)16-13-17-11(14)10(19(20)21)12(18-13)15-7-9-5-4-6-22-9/h4-6,8H,3,7H2,1-2H3,(H4,14,15,16,17,18).
What are the key properties of 2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-butan-2-yl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 306.33 g/mol, XLogP of 2.38, 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-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3268515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).