2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine

C14H24N6O2 — CID 3771205

IUPAC2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
SMILESCCC(C)Nc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIInChI=1S/C14H24N6O2/c1-3-9(2)16-14-18-12(15)11(20(21)22)13(19-14)17-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyQNPCTIDHZGAREG-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.92
Rot. Bonds6

About 2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine

2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3771205) has the molecular formula C14H24N6O2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
PubChem CID3771205
Molecular FormulaC14H24N6O2
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Name2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
SMILESCCC(C)Nc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIInChI=1S/C14H24N6O2/c1-3-9(2)16-14-18-12(15)11(20(21)22)13(19-14)17-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyQNPCTIDHZGAREG-UHFFFAOYSA-N
XLogP2.92
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine (CID 3771205) is 2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine is CCC(C)Nc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1.
What is the InChIKey of 2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is QNPCTIDHZGAREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2/c1-3-9(2)16-14-18-12(15)11(20(21)22)13(19-14)17-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H4,15,16,17,18,19).
What are the key properties of 2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine?
2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 308.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3771205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).