ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate

C16H23N3O2S — CID 9151289

IUPACethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NCCC1=CCCCC1
InChIInChI=1S/C16H23N3O2S/c1-3-21-15(20)13-11-18-16(22-2)19-14(13)17-10-9-12-7-5-4-6-8-12/h7,11H,3-6,8-10H2,1-2H3,(H,17,18,19)
InChIKeyHBWHULBWQBCNET-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.68
Rot. Bonds7

About ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 9151289) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID9151289
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Nameethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NCCC1=CCCCC1
InChIInChI=1S/C16H23N3O2S/c1-3-21-15(20)13-11-18-16(22-2)19-14(13)17-10-9-12-7-5-4-6-8-12/h7,11H,3-6,8-10H2,1-2H3,(H,17,18,19)
InChIKeyHBWHULBWQBCNET-UHFFFAOYSA-N
XLogP3.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
ethyl N-[5-[2-(cyclohexen-1-yl)ethylamino]-2-pyridinyl]carbamate
CID 113024981
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
methyl 2-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carboxylate
CID 60712823
ethyl 3-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 19143672
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112943267
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925
ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate
CID 100620771
ethyl 4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 118313610
cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 159398317

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 9151289) is ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NCCC1=CCCCC1.
What is the InChIKey of ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is HBWHULBWQBCNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-3-21-15(20)13-11-18-16(22-2)19-14(13)17-10-9-12-7-5-4-6-8-12/h7,11H,3-6,8-10H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 321.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 9151289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).