cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate

C12H15ClN2O2 — CID 170693912

IUPACcis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@@H]1c1cc(Cl)ncn1
InChIInChI=1S/C12H15ClN2O2/c1-3-12(11(16)17-4-2)6-8(12)9-5-10(13)15-7-14-9/h5,7-8H,3-4,6H2,1-2H3/t8-,12+/m1/s1
InChIKeyJYQMMKJDHFRESA-PELKAZGASA-N
MW254.72 g/mol
LogP2.58
Rot. Bonds4

About cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate

cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate (PubChem CID 170693912) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate
PubChem CID170693912
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Namecis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@@H]1c1cc(Cl)ncn1
InChIInChI=1S/C12H15ClN2O2/c1-3-12(11(16)17-4-2)6-8(12)9-5-10(13)15-7-14-9/h5,7-8H,3-4,6H2,1-2H3/t8-,12+/m1/s1
InChIKeyJYQMMKJDHFRESA-PELKAZGASA-N
XLogP2.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl 4-(6-chloropyrimidin-4-yl)benzoate
CID 24902046
(2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide
CID 171758660
ethyl 4-chloro-6-cyclopropylpyrimidine-2-carboxylate
CID 165398321
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate
CID 135333692
ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate
CID 58629287
ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate
CID 169092736
ethyl (1S,2S,4R)-2-ethyl-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688520

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate (CID 170693912) is cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate is CCOC(=O)[C@@]1(CC)C[C@@H]1c1cc(Cl)ncn1.
What is the InChIKey of cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate?
The InChIKey is JYQMMKJDHFRESA-PELKAZGASA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-3-12(11(16)17-4-2)6-8(12)9-5-10(13)15-7-14-9/h5,7-8H,3-4,6H2,1-2H3/t8-,12+/m1/s1.
What are the key properties of cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate?
cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate has a molecular weight of 254.72 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 170693912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).