6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

C14H23N5O3 — CID 23481612

IUPAC6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCC(C)CCNc1ncnc(NCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O3/c1-10(2)5-6-15-13-12(19(20)21)14(18-9-17-13)16-8-11-4-3-7-22-11/h9-11H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyUBFRPKYYEZTLMK-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.43
Rot. Bonds8

About 6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 23481612) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID23481612
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCC(C)CCNc1ncnc(NCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O3/c1-10(2)5-6-15-13-12(19(20)21)14(18-9-17-13)16-8-11-4-3-7-22-11/h9-11H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyUBFRPKYYEZTLMK-UHFFFAOYSA-N
XLogP2.43
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine with MolForge

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

Launch Full Analysis

Related Compounds

5-nitro-4-N-(oxolan-2-ylmethyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23481474
6-N-ethyl-5-nitro-4-N-[2-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80812756
4-N-(4-ethylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481440
4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481451
4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481630
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481617
2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481574
6-(2,2-dimethylhydrazinyl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22528158
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23481517
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23481607
N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine
CID 80859792

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (CID 23481612) is 6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is CC(C)CCNc1ncnc(NCC2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is UBFRPKYYEZTLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-10(2)5-6-15-13-12(19(20)21)14(18-9-17-13)16-8-11-4-3-7-22-11/h9-11H,3-8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 309.37 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23481612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).