ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate

C15H22ClN3O3 — CID 167516579

IUPACethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1N[C@H](CO)C1CCCCC1
InChIInChI=1S/C15H22ClN3O3/c1-2-22-14(21)11-8-17-15(16)19-13(11)18-12(9-20)10-6-4-3-5-7-10/h8,10,12,20H,2-7,9H2,1H3,(H,17,18,19)/t12-/m1/s1
InChIKeyDPAJYBITVQJAHP-GFCCVEGCSA-N
MW327.81 g/mol
LogP2.66
Rot. Bonds6

About ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate

ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate (PubChem CID 167516579) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
PubChem CID167516579
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Nameethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1N[C@H](CO)C1CCCCC1
InChIInChI=1S/C15H22ClN3O3/c1-2-22-14(21)11-8-17-15(16)19-13(11)18-12(9-20)10-6-4-3-5-7-10/h8,10,12,20H,2-7,9H2,1H3,(H,17,18,19)/t12-/m1/s1
InChIKeyDPAJYBITVQJAHP-GFCCVEGCSA-N
XLogP2.66
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate
CID 156776364
ethyl 2-chloro-4-[(2-hydroxyspiro[3.3]heptan-6-yl)amino]pyrimidine-5-carboxylate
CID 156776383
(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 90837125
ethyl 2-[(2-amino-1-cyclopentylethyl)amino]pyridine-3-carboxylate
CID 106738180
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
ethyl 4-amino-2-(cyclohexylamino)pyrimidine-5-carboxylate
CID 25020838
cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 159398317
ethyl 2-chloro-4-[(4-cyano-1-bicyclo[2.2.2]octanyl)amino]pyrimidine-5-carboxylate
CID 156572757
CID 174042248
CID 174042248

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate (CID 167516579) is ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1N[C@H](CO)C1CCCCC1.
What is the InChIKey of ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate?
The InChIKey is DPAJYBITVQJAHP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-2-22-14(21)11-8-17-15(16)19-13(11)18-12(9-20)10-6-4-3-5-7-10/h8,10,12,20H,2-7,9H2,1H3,(H,17,18,19)/t12-/m1/s1.
What are the key properties of ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate has a molecular weight of 327.81 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 167516579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).