ethyl 4-chloro-2-propylpyrimidine-5-carboxylate

C10H13ClN2O2 — CID 12828990

IUPACethyl 4-chloro-2-propylpyrimidine-5-carboxylate
SMILESCCCc1ncc(C(=O)OCC)c(Cl)n1
InChIInChI=1S/C10H13ClN2O2/c1-3-5-8-12-6-7(9(11)13-8)10(14)15-4-2/h6H,3-5H2,1-2H3
InChIKeyDPWOETZSIGGKKZ-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.26
Rot. Bonds4

About ethyl 4-chloro-2-propylpyrimidine-5-carboxylate

ethyl 4-chloro-2-propylpyrimidine-5-carboxylate (PubChem CID 12828990) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is ethyl 4-chloro-2-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-propylpyrimidine-5-carboxylate
PubChem CID12828990
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Nameethyl 4-chloro-2-propylpyrimidine-5-carboxylate
SMILESCCCc1ncc(C(=O)OCC)c(Cl)n1
InChIInChI=1S/C10H13ClN2O2/c1-3-5-8-12-6-7(9(11)13-8)10(14)15-4-2/h6H,3-5H2,1-2H3
InChIKeyDPWOETZSIGGKKZ-UHFFFAOYSA-N
XLogP2.26
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-amino-2-methylpyrimidine-5-carboxylate
CID 231662
4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
CID 80008
Methyl pyrimidine-5-carboxylate
CID 253902
Ethyl 5-pyrimidinecarboxylate
CID 4223810
Ethyl 2,4-diaminopyrimidine-5-carboxylate
CID 222669
Ethyl 2-aminopyrimidine-5-carboxylate
CID 295889
Ethyl 4-amino-2-(aziridin-1-yl)pyrimidine-5-carboxylate
CID 248642
Ethyl 2,4-dichloropyrimidine-5-carboxylate
CID 104020
2-Chloro-pyrimidine-5-carboxylic acid ethyl ester
CID 10487815
Methyl 2-chloropyrimidine-5-carboxylate
CID 12627752
Ethyl 4-chloro-2-methylpyrimidine-5-carboxylate
CID 12677176
Ethyl 2-(dimethylamino)pyrimidine-5-carboxylate
CID 254890

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-propylpyrimidine-5-carboxylate (CID 12828990) is ethyl 4-chloro-2-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-propylpyrimidine-5-carboxylate is CCCc1ncc(C(=O)OCC)c(Cl)n1.
What is the InChIKey of ethyl 4-chloro-2-propylpyrimidine-5-carboxylate?
The InChIKey is DPWOETZSIGGKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-3-5-8-12-6-7(9(11)13-8)10(14)15-4-2/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 4-chloro-2-propylpyrimidine-5-carboxylate?
ethyl 4-chloro-2-propylpyrimidine-5-carboxylate has a molecular weight of 228.68 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 12828990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).