N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide

C13H16ClN3O — CID 91591237

IUPACN-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide
SMILESC=C1CC(NC(C)=O)CCC1c1ccnc(Cl)n1
InChIInChI=1S/C13H16ClN3O/c1-8-7-10(16-9(2)18)3-4-11(8)12-5-6-15-13(14)17-12/h5-6,10-11H,1,3-4,7H2,2H3,(H,16,18)
InChIKeyLKXFKKRYRFCRQJ-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.46
Rot. Bonds2

About N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide

N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide (PubChem CID 91591237) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide
PubChem CID91591237
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC NameN-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide
SMILESC=C1CC(NC(C)=O)CCC1c1ccnc(Cl)n1
InChIInChI=1S/C13H16ClN3O/c1-8-7-10(16-9(2)18)3-4-11(8)12-5-6-15-13(14)17-12/h5-6,10-11H,1,3-4,7H2,2H3,(H,16,18)
InChIKeyLKXFKKRYRFCRQJ-UHFFFAOYSA-N
XLogP2.46
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide?
The IUPAC name of N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide (CID 91591237) is N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide.
What is the SMILES notation for N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide?
The canonical SMILES for N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide is C=C1CC(NC(C)=O)CCC1c1ccnc(Cl)n1.
What is the InChIKey of N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide?
The InChIKey is LKXFKKRYRFCRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-8-7-10(16-9(2)18)3-4-11(8)12-5-6-15-13(14)17-12/h5-6,10-11H,1,3-4,7H2,2H3,(H,16,18).
What are the key properties of N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide?
N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide has a molecular weight of 265.74 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloropyrimidin-4-yl)-3-methylidenecyclohexyl]acetamide is sourced from PubChem (CID 91591237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).