ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate

C14H19N3O2 — CID 83178577

IUPACethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2CC=CCC2)nc1C
InChIInChI=1S/C14H19N3O2/c1-3-19-13(18)12-9-15-14(16-10(12)2)17-11-7-5-4-6-8-11/h4-5,9,11H,3,6-8H2,1-2H3,(H,15,16,17)
InChIKeyZAEHDMMXLVKYKK-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.48
Rot. Bonds4

About ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate

ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate (PubChem CID 83178577) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate
PubChem CID83178577
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Nameethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2CC=CCC2)nc1C
InChIInChI=1S/C14H19N3O2/c1-3-19-13(18)12-9-15-14(16-10(12)2)17-11-7-5-4-6-8-11/h4-5,9,11H,3,6-8H2,1-2H3,(H,15,16,17)
InChIKeyZAEHDMMXLVKYKK-UHFFFAOYSA-N
XLogP2.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate (CID 83178577) is ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2CC=CCC2)nc1C.
What is the InChIKey of ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate?
The InChIKey is ZAEHDMMXLVKYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-19-13(18)12-9-15-14(16-10(12)2)17-11-7-5-4-6-8-11/h4-5,9,11H,3,6-8H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate?
ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohex-3-en-1-ylamino)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 83178577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).