ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate

C16H19ClN4O2 — CID 156572757

IUPACethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NC12CCC(C#N)(CC1)CC2
InChIInChI=1S/C16H19ClN4O2/c1-2-23-13(22)11-9-19-14(17)20-12(11)21-16-6-3-15(10-18,4-7-16)5-8-16/h9H,2-8H2,1H3,(H,19,20,21)
InChIKeyFGBMYMGBNZXNKB-UHFFFAOYSA-N
MW334.81 g/mol
LogP3.34
Rot. Bonds4

About ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate

ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate (PubChem CID 156572757) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate
PubChem CID156572757
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Nameethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NC12CCC(C#N)(CC1)CC2
InChIInChI=1S/C16H19ClN4O2/c1-2-23-13(22)11-9-19-14(17)20-12(11)21-16-6-3-15(10-18,4-7-16)5-8-16/h9H,2-8H2,1H3,(H,19,20,21)
InChIKeyFGBMYMGBNZXNKB-UHFFFAOYSA-N
XLogP3.34
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

CID 174042248
CID 174042248
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
ethyl 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666
ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate
CID 156776383
ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate
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CID 167516579
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051
ethyl 2-methyl-4-[(1,2,2,3,3,4,4,5,5-nonamethylcyclopentyl)amino]pyrimidine-5-carboxylate
CID 118685052
(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid
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ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate
CID 142587230
ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
CID 170553588
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate (CID 156572757) is ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1NC12CCC(C#N)(CC1)CC2.
What is the InChIKey of ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate?
The InChIKey is FGBMYMGBNZXNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-2-23-13(22)11-9-19-14(17)20-12(11)21-16-6-3-15(10-18,4-7-16)5-8-16/h9H,2-8H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate has a molecular weight of 334.81 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 156572757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).