ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate

C16H17ClN2O2 — CID 102973010

IUPACethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(Cl)c2)nc1C(C)C
InChIInChI=1S/C16H17ClN2O2/c1-4-21-16(20)13-9-18-15(19-14(13)10(2)3)11-6-5-7-12(17)8-11/h5-10H,4H2,1-3H3
InChIKeyKLKOKMCLKXTAEB-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.10
Rot. Bonds4

About ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate

ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 102973010) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate
PubChem CID102973010
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Nameethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(Cl)c2)nc1C(C)C
InChIInChI=1S/C16H17ClN2O2/c1-4-21-16(20)13-9-18-15(19-14(13)10(2)3)11-6-5-7-12(17)8-11/h5-10H,4H2,1-3H3
InChIKeyKLKOKMCLKXTAEB-UHFFFAOYSA-N
XLogP4.10
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(3-chlorophenyl)-2-propan-2-ylpyridine-3-carboxylate
CID 116533326
ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate
CID 102973187
ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate
CID 1474601
ethyl 6-(3-chlorophenyl)-2-methylpyridine-3-carboxylate
CID 112561955
ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-4-propan-2-ylpyrimidine-5-carboxylate
CID 171989260
ethyl 2,4-di(propan-2-yl)pyrimidine-5-carboxylate
CID 22831820
ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107918029
ethyl 3-chloro-6-(3-chlorophenyl)pyridazine-4-carboxylate
CID 121205199
ethyl 3-(3-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 10041419
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 5-methyl-6-phenyl-2-propan-2-ylpyridine-3-carboxylate
CID 116533372
ethyl 6-(3-chlorophenyl)-2-ethyl-5-methylpyridine-3-carboxylate
CID 116532839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate (CID 102973010) is ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(Cl)c2)nc1C(C)C.
What is the InChIKey of ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is KLKOKMCLKXTAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-4-21-16(20)13-9-18-15(19-14(13)10(2)3)11-6-5-7-12(17)8-11/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate?
ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 304.78 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 102973010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).