ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate

C9H9ClF3N3O2 — CID 145351432

IUPACethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate
SMILESCCOC(=O)N(CC(F)F)c1nc(Cl)ncc1F
InChIInChI=1S/C9H9ClF3N3O2/c1-2-18-9(17)16(4-6(12)13)7-5(11)3-14-8(10)15-7/h3,6H,2,4H2,1H3
InChIKeyRBKBUGHMTMIVOV-UHFFFAOYSA-N
MW283.64 g/mol
LogP2.50
Rot. Bonds4

About ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate

ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate (PubChem CID 145351432) has the molecular formula C9H9ClF3N3O2 and a molecular weight of 283.64 g/mol. Its IUPAC name is ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate
PubChem CID145351432
Molecular FormulaC9H9ClF3N3O2
Molecular Weight283.64 g/mol
Exact Mass283.03
IUPAC Nameethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate
SMILESCCOC(=O)N(CC(F)F)c1nc(Cl)ncc1F
InChIInChI=1S/C9H9ClF3N3O2/c1-2-18-9(17)16(4-6(12)13)7-5(11)3-14-8(10)15-7/h3,6H,2,4H2,1H3
InChIKeyRBKBUGHMTMIVOV-UHFFFAOYSA-N
XLogP2.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.64
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate 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 4-(5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 10264288
Ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 19023482
tert-Butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] methyl carbonate
CID 57818618
2-butoxy-N,N-diethyl-5-fluoropyrimidin-4-amine
CID 57818648
N-[5-fluoro-2-(3-methoxypropoxy)pyrimidin-4-yl]acetamide
CID 57818710
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2,2,2-trichloroethyl carbonate
CID 57818777
Carbonic Acid 4-(dimethylamino-methyleneamino)-5-fluoropyrimidin-2-yl Ester Ethyl Ester
CID 57818850
5-Fluoro-2-(3-methoxypropoxy)pyrimidin-4-amine
CID 57818906
N-(2-but-2-ynoxy-5-fluoropyrimidin-4-yl)acetamide
CID 57818927
N'-[5-fluoro-2-(3-methoxypropoxy)pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 57818976
2-butoxy-5-fluoro-N,N-dimethylpyrimidin-4-amine
CID 57819247

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate (CID 145351432) is ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate is CCOC(=O)N(CC(F)F)c1nc(Cl)ncc1F.
What is the InChIKey of ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate?
The InChIKey is RBKBUGHMTMIVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O2/c1-2-18-9(17)16(4-6(12)13)7-5(11)3-14-8(10)15-7/h3,6H,2,4H2,1H3.
What are the key properties of ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate?
ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate has a molecular weight of 283.64 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-chloro-5-fluoropyrimidin-4-yl)-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 145351432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).