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

C19H27N7O3 — CID 3729703

IUPAC4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C19H27N7O3/c1-13-4-5-15(12-14(13)2)22-18-16(26(27)28)17(20)23-19(24-18)21-6-3-7-25-8-10-29-11-9-25/h4-5,12H,3,6-11H2,1-2H3,(H4,20,21,22,23,24)
InChIKeyJXNSQQRBHSLNMA-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.46
Rot. Bonds8

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

4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3729703) has the molecular formula C19H27N7O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3729703
Molecular FormulaC19H27N7O3
Molecular Weight401.47 g/mol
Exact Mass401.22
IUPAC Name4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C19H27N7O3/c1-13-4-5-15(12-14(13)2)22-18-16(26(27)28)17(20)23-19(24-18)21-6-3-7-25-8-10-29-11-9-25/h4-5,12H,3,6-11H2,1-2H3,(H4,20,21,22,23,24)
InChIKeyJXNSQQRBHSLNMA-UHFFFAOYSA-N
XLogP2.46
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-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 4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine (CID 3729703) is 4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine is Cc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is JXNSQQRBHSLNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O3/c1-13-4-5-15(12-14(13)2)22-18-16(26(27)28)17(20)23-19(24-18)21-6-3-7-25-8-10-29-11-9-25/h4-5,12H,3,6-11H2,1-2H3,(H4,20,21,22,23,24).
What are the key properties of 4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(3,4-dimethylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 401.47 g/mol, XLogP of 2.46, 8 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-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3729703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).