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

C18H25N7O3 — CID 3813131

IUPAC4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H25N7O3/c1-13-3-5-14(6-4-13)21-17-15(25(26)27)16(19)22-18(23-17)20-7-2-8-24-9-11-28-12-10-24/h3-6H,2,7-12H2,1H3,(H4,19,20,21,22,23)
InChIKeyFABDKRRLVJABLU-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.15
Rot. Bonds8

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

4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3813131) has the molecular formula C18H25N7O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3813131
Molecular FormulaC18H25N7O3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Name4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H25N7O3/c1-13-3-5-14(6-4-13)21-17-15(25(26)27)16(19)22-18(23-17)20-7-2-8-24-9-11-28-12-10-24/h3-6H,2,7-12H2,1H3,(H4,19,20,21,22,23)
InChIKeyFABDKRRLVJABLU-UHFFFAOYSA-N
XLogP2.15
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine (CID 3813131) is 4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine is Cc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is FABDKRRLVJABLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3/c1-13-3-5-14(6-4-13)21-17-15(25(26)27)16(19)22-18(23-17)20-7-2-8-24-9-11-28-12-10-24/h3-6H,2,7-12H2,1H3,(H4,19,20,21,22,23).
What are the key properties of 4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 387.44 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylphenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3813131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).