ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate

C9H9ClF2N2O2 — CID 172639270

IUPACethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(F)F)nc1Cl
InChIInChI=1S/C9H9ClF2N2O2/c1-3-16-7(15)5-4-13-8(9(2,11)12)14-6(5)10/h4H,3H2,1-2H3
InChIKeyWZAPTSDBVSPNTM-UHFFFAOYSA-N
MW250.63 g/mol
LogP2.42
Rot. Bonds3

About ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate

ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate (PubChem CID 172639270) has the molecular formula C9H9ClF2N2O2 and a molecular weight of 250.63 g/mol. Its IUPAC name is ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
PubChem CID172639270
Molecular FormulaC9H9ClF2N2O2
Molecular Weight250.63 g/mol
Exact Mass250.03
IUPAC Nameethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(F)F)nc1Cl
InChIInChI=1S/C9H9ClF2N2O2/c1-3-16-7(15)5-4-13-8(9(2,11)12)14-6(5)10/h4H,3H2,1-2H3
InChIKeyWZAPTSDBVSPNTM-UHFFFAOYSA-N
XLogP2.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.63
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate
CID 160937257
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830
ethyl 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylate
CID 102972538
ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate
CID 174635272
ethyl 4-amino-2-(2-methoxybutan-2-yl)pyrimidine-5-carboxylate
CID 116782890
ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 58542568
ethyl 4-amino-2-(2-methoxypropan-2-yl)pyrimidine-5-carboxylate
CID 116646797
ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate
CID 168948233
ethane;ethyl 4-chloro-2-(2-hydroxyphenyl)pyrimidine-5-carboxylate
CID 142985875
ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate
CID 114213771

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate (CID 172639270) is ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(C)(F)F)nc1Cl.
What is the InChIKey of ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate?
The InChIKey is WZAPTSDBVSPNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N2O2/c1-3-16-7(15)5-4-13-8(9(2,11)12)14-6(5)10/h4H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate?
ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate has a molecular weight of 250.63 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 172639270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).