4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine

C15H21N5O2 — CID 68543138

IUPAC4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine
SMILESNc1nc(C2CCCCC2)cc(N2CC3C(C2)C3[N+](=O)[O-])n1
InChIInChI=1S/C15H21N5O2/c16-15-17-12(9-4-2-1-3-5-9)6-13(18-15)19-7-10-11(8-19)14(10)20(21)22/h6,9-11,14H,1-5,7-8H2,(H2,16,17,18)
InChIKeyTWPPIXDGGOJJLH-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.82
Rot. Bonds3

About 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine

4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine (PubChem CID 68543138) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine
PubChem CID68543138
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine
SMILESNc1nc(C2CCCCC2)cc(N2CC3C(C2)C3[N+](=O)[O-])n1
InChIInChI=1S/C15H21N5O2/c16-15-17-12(9-4-2-1-3-5-9)6-13(18-15)19-7-10-11(8-19)14(10)20(21)22/h6,9-11,14H,1-5,7-8H2,(H2,16,17,18)
InChIKeyTWPPIXDGGOJJLH-UHFFFAOYSA-N
XLogP1.82
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-cyclopentyl-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 42623888
4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine
CID 53257801
4-cyclopentyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 159078071
(2S)-4-(2-amino-6-cyclopentylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylic acid
CID 68869726
4-cyclopentyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 42623971
1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]azetidin-3-ol
CID 91779555
tert-butyl (2R)-4-(2-amino-6-cyclopentylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 68545431
4-(azocan-1-yl)-6-(oxolan-3-yl)pyrimidin-2-amine
CID 119059512
6-cyclobutylpyrimidine-2,4-diamine
CID 156773674
6-[(2-amino-6-cyclohexylpyrimidin-4-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 68548838
[1-[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 91787107
4-cyclobutyl-6-methylpyrimidin-2-amine
CID 116894620

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine (CID 68543138) is 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine is Nc1nc(C2CCCCC2)cc(N2CC3C(C2)C3[N+](=O)[O-])n1.
What is the InChIKey of 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine?
The InChIKey is TWPPIXDGGOJJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c16-15-17-12(9-4-2-1-3-5-9)6-13(18-15)19-7-10-11(8-19)14(10)20(21)22/h6,9-11,14H,1-5,7-8H2,(H2,16,17,18).
What are the key properties of 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine?
4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine has a molecular weight of 303.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 68543138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).