4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine

C18H25N7O3 — CID 3799137

IUPAC4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(NCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C18H25N7O3/c1-12-3-4-14(11-13(12)2)21-17-15(25(26)27)16(19)22-18(23-17)20-5-6-24-7-9-28-10-8-24/h3-4,11H,5-10H2,1-2H3,(H4,19,20,21,22,23)
InChIKeyTYYLLHVSNHHEOC-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.07
Rot. Bonds7

About 4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine

4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3799137) has the molecular formula C18H25N7O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3799137
Molecular FormulaC18H25N7O3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Name4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(NCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C18H25N7O3/c1-12-3-4-14(11-13(12)2)21-17-15(25(26)27)16(19)22-18(23-17)20-5-6-24-7-9-28-10-8-24/h3-4,11H,5-10H2,1-2H3,(H4,19,20,21,22,23)
InChIKeyTYYLLHVSNHHEOC-UHFFFAOYSA-N
XLogP2.07
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-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

Related Compounds

4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3612917
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine
CID 51699954
4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
CID 7463613
4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 7461205
2-N-(3,4-dimethylphenyl)-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887341
2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3718782
2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 4301721
4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544655
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544645
4-methyl-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 24903164

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine (CID 3799137) is 4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine is Cc1ccc(Nc2nc(NCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is TYYLLHVSNHHEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3/c1-12-3-4-14(11-13(12)2)21-17-15(25(26)27)16(19)22-18(23-17)20-5-6-24-7-9-28-10-8-24/h3-4,11H,5-10H2,1-2H3,(H4,19,20,21,22,23).
What are the key properties of 4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 387.44 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3799137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).