ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate

C15H20ClN3O3 — CID 156776364

IUPACethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NC1C2CCC1CC(O)C2
InChIInChI=1S/C15H20ClN3O3/c1-2-22-14(21)11-7-17-15(16)19-13(11)18-12-8-3-4-9(12)6-10(20)5-8/h7-10,12,20H,2-6H2,1H3,(H,17,18,19)
InChIKeyHEFFJIGSKHOZIM-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.27
Rot. Bonds4

About ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate

ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate (PubChem CID 156776364) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate
PubChem CID156776364
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Nameethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NC1C2CCC1CC(O)C2
InChIInChI=1S/C15H20ClN3O3/c1-2-22-14(21)11-7-17-15(16)19-13(11)18-12-8-3-4-9(12)6-10(20)5-8/h7-10,12,20H,2-6H2,1H3,(H,17,18,19)
InChIKeyHEFFJIGSKHOZIM-UHFFFAOYSA-N
XLogP2.27
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate
CID 156776383
ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
CID 167516579
ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 118087478
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate
CID 156572757
ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 87330363
CID 174042248
CID 174042248
(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 90837125
ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
CID 170553588
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate (CID 156776364) is ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1NC1C2CCC1CC(O)C2.
What is the InChIKey of ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate?
The InChIKey is HEFFJIGSKHOZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-2-22-14(21)11-7-17-15(16)19-13(11)18-12-8-3-4-9(12)6-10(20)5-8/h7-10,12,20H,2-6H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate has a molecular weight of 325.80 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 156776364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).