4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine

C15H27N7O2 — CID 3582387

IUPAC4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine
SMILESCN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIInChI=1S/C15H27N7O2/c1-21(2)10-6-9-17-15-19-13(16)12(22(23)24)14(20-15)18-11-7-4-3-5-8-11/h11H,3-10H2,1-2H3,(H4,16,17,18,19,20)
InChIKeyWZHQYYVHJVQNAO-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.08
Rot. Bonds8

About 4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine

4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3582387) has the molecular formula C15H27N7O2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine
PubChem CID3582387
Molecular FormulaC15H27N7O2
Molecular Weight337.43 g/mol
Exact Mass337.22
IUPAC Name4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine
SMILESCN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIInChI=1S/C15H27N7O2/c1-21(2)10-6-9-17-15-19-13(16)12(22(23)24)14(20-15)18-11-7-4-3-5-8-11/h11H,3-10H2,1-2H3,(H4,16,17,18,19,20)
InChIKeyWZHQYYVHJVQNAO-UHFFFAOYSA-N
XLogP2.08
TPSA122.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine (CID 3582387) is 4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine is CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1.
What is the InChIKey of 4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is WZHQYYVHJVQNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O2/c1-21(2)10-6-9-17-15-19-13(16)12(22(23)24)14(20-15)18-11-7-4-3-5-8-11/h11H,3-10H2,1-2H3,(H4,16,17,18,19,20).
What are the key properties of 4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine?
4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 337.43 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3582387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).