ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate

C16H17ClN2O2 — CID 102972636

IUPACethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(-c2ccc(Cl)cc2)ncc1C(=O)OCC
InChIInChI=1S/C16H17ClN2O2/c1-3-5-14-13(16(20)21-4-2)10-18-15(19-14)11-6-8-12(17)9-7-11/h6-10H,3-5H2,1-2H3
InChIKeyDKMLAXZDHCTXCT-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.93
Rot. Bonds5

About ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate

ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate (PubChem CID 102972636) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
PubChem CID102972636
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Nameethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(-c2ccc(Cl)cc2)ncc1C(=O)OCC
InChIInChI=1S/C16H17ClN2O2/c1-3-5-14-13(16(20)21-4-2)10-18-15(19-14)11-6-8-12(17)9-7-11/h6-10H,3-5H2,1-2H3
InChIKeyDKMLAXZDHCTXCT-UHFFFAOYSA-N
XLogP3.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1-methylpyrazol-4-yl)-4-propylpyrimidine-5-carboxylate
CID 102972665
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107918029
ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate
CID 102972749
ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate
CID 15564026
ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59777590
2-(3,5-dichlorophenyl)-4-propylpyrimidine-5-carboxylic acid
CID 107918025
ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate
CID 102973339
ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 102973435
ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate
CID 70260242
ethyl 6-(4-chlorophenyl)-2-ethylpyridine-3-carboxylate
CID 116532919
ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
CID 82168426

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate (CID 102972636) is ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate is CCCc1nc(-c2ccc(Cl)cc2)ncc1C(=O)OCC.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate?
The InChIKey is DKMLAXZDHCTXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-3-5-14-13(16(20)21-4-2)10-18-15(19-14)11-6-8-12(17)9-7-11/h6-10H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate?
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate has a molecular weight of 304.78 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 102972636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).