2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine

C11H13ClN4O2 — CID 114156776

IUPAC2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine
SMILESCc1nc(Cl)nc(NC2CC=CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O2/c1-7-9(16(17)18)10(15-11(12)13-7)14-8-5-3-2-4-6-8/h2-3,8H,4-6H2,1H3,(H,13,14,15)
InChIKeyNTTTXKOABOGJDE-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.87
Rot. Bonds3

About 2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine

2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine (PubChem CID 114156776) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine
PubChem CID114156776
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine
SMILESCc1nc(Cl)nc(NC2CC=CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O2/c1-7-9(16(17)18)10(15-11(12)13-7)14-8-5-3-2-4-6-8/h2-3,8H,4-6H2,1H3,(H,13,14,15)
InChIKeyNTTTXKOABOGJDE-UHFFFAOYSA-N
XLogP2.87
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-methyl-N-(3-methylcyclopentyl)-5-nitropyrimidin-4-amine
CID 114043442
2-chloro-6-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyrimidin-4-amine
CID 114043150
6-chloro-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82458974
2-chloro-6-methyl-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147270
2-chloro-6-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147271
N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine
CID 79177090
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 86016058
N-cyclohex-3-en-1-yl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133311735
2-chloro-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043254
2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
CID 106195519
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine
CID 103185738

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine (CID 114156776) is 2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine is Cc1nc(Cl)nc(NC2CC=CCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine?
The InChIKey is NTTTXKOABOGJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c1-7-9(16(17)18)10(15-11(12)13-7)14-8-5-3-2-4-6-8/h2-3,8H,4-6H2,1H3,(H,13,14,15).
What are the key properties of 2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine?
2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine has a molecular weight of 268.70 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohex-3-en-1-yl-6-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114156776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).