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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Related Compounds

N,N'-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine
CID 6604928
N4-cyclohexyl-N2-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3278590
6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 3283737
6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine
CID 3310867
2-[[6-Amino-2-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3435197
4-N-cyclohexyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3648878
2-[2-[[4-Amino-6-(cyclohexylamino)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol
CID 3728131
6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine
CID 3830679
6-(Azepan-1-yl)-N~2~-methyl-5-nitropyrimidine-2,4-diamine
CID 3884387
N4-cyclohexyl-N2-methyl-5-nitropyrimidine-2,4,6-triamine
CID 4293401
6-(azepan-1-yl)-N~2~-(butan-2-yl)-5-nitropyrimidine-2,4-diamine
CID 4425531
6-(azepan-1-yl)-5-nitro-N~2~-(prop-2-en-1-yl)pyrimidine-2,4-diamine
CID 5026222

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).