4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine

C11H13N5O3 — CID 112725379

IUPAC4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)Cc2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O3/c1-12-10-9(16(17)18)11(14-7-13-10)15(2)6-8-4-3-5-19-8/h3-5,7H,6H2,1-2H3,(H,12,13,14)
InChIKeyQYQAPSYZTHBCFP-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.66
Rot. Bonds5

About 4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine

4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 112725379) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
PubChem CID112725379
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)Cc2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O3/c1-12-10-9(16(17)18)11(14-7-13-10)15(2)6-8-4-3-5-19-8/h3-5,7H,6H2,1-2H3,(H,12,13,14)
InChIKeyQYQAPSYZTHBCFP-UHFFFAOYSA-N
XLogP1.66
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
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 4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-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

6-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80782363
5-ethyl-4-N-(furan-2-ylmethyl)-4-N,6-N-dimethylpyrimidine-4,6-diamine
CID 80780940
6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526926
6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80773773
4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80795257
6-N-ethyl-4-N-(furan-3-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80795691
N-(furan-2-ylmethyl)-5-iodo-N-methylpyrimidin-4-amine
CID 65418233
4-N-(furan-2-ylmethyl)-4-N-methyl-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80774779
N'-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23491801
4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 78958767
6-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101850
N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80898821

Frequently Asked Questions

What is the IUPAC name of 4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine (CID 112725379) is 4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(N(C)Cc2ccco2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is QYQAPSYZTHBCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-12-10-9(16(17)18)11(14-7-13-10)15(2)6-8-4-3-5-19-8/h3-5,7H,6H2,1-2H3,(H,12,13,14).
What are the key properties of 4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 263.26 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 112725379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).