4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

C14H25N5O2 — CID 80835262

IUPAC4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(N(CC)CC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-5-8-15-13-12(19(20)21)14(17-10-16-13)18(7-3)9-11(4)6-2/h10-11H,5-9H2,1-4H3,(H,15,16,17)
InChIKeyFSFMVYMQLWBXCF-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.08
Rot. Bonds9

About 4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80835262) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID80835262
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(N(CC)CC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-5-8-15-13-12(19(20)21)14(17-10-16-13)18(7-3)9-11(4)6-2/h10-11H,5-9H2,1-4H3,(H,15,16,17)
InChIKeyFSFMVYMQLWBXCF-UHFFFAOYSA-N
XLogP3.08
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-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

2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80810448
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861
4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80829684
4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 112667617
4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 82942896
3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80787488
N-ethyl-6-hydrazinyl-5-nitro-N-propylpyrimidin-4-amine
CID 80943828
4-N-(3-methoxy-2-methylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80816301
4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488750
4-N,5-diethyl-4-N-(2-methylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 80775397
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
6-N-[(4-chlorophenyl)methyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488753

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 80835262) is 4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(N(CC)CC(C)CC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is FSFMVYMQLWBXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-5-8-15-13-12(19(20)21)14(17-10-16-13)18(7-3)9-11(4)6-2/h10-11H,5-9H2,1-4H3,(H,15,16,17).
What are the key properties of 4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 295.39 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80835262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).