ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate

C19H15Cl2FN4O2 — CID 121264754

IUPACethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N[C@@H](c2ccc(Cl)cc2)c2ncc(Cl)cc2F)nc1
InChIInChI=1S/C19H15Cl2FN4O2/c1-2-28-18(27)12-8-24-19(25-9-12)26-16(11-3-5-13(20)6-4-11)17-15(22)7-14(21)10-23-17/h3-10,16H,2H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyVSRMUMUTZJQIID-INIZCTEOSA-N
MW421.26 g/mol
LogP4.70
Rot. Bonds6

About ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate

ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate (PubChem CID 121264754) has the molecular formula C19H15Cl2FN4O2 and a molecular weight of 421.26 g/mol. Its IUPAC name is ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate
PubChem CID121264754
Molecular FormulaC19H15Cl2FN4O2
Molecular Weight421.26 g/mol
Exact Mass420.06
IUPAC Nameethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N[C@@H](c2ccc(Cl)cc2)c2ncc(Cl)cc2F)nc1
InChIInChI=1S/C19H15Cl2FN4O2/c1-2-28-18(27)12-8-24-19(25-9-12)26-16(11-3-5-13(20)6-4-11)17-15(22)7-14(21)10-23-17/h3-10,16H,2H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyVSRMUMUTZJQIID-INIZCTEOSA-N
XLogP4.70
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

4-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-3-methylbenzamide
CID 130288181
ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate
CID 174521887
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate
CID 71742725
ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate
CID 169273988
2-(5-chloro-3-fluoro-2-pyridinyl)pentan-3-one
CID 79734363
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033012
ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate
CID 54116858
ethyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]-4-methylpyrimidine-5-carboxylate
CID 100564809
ethyl 4-[(3-chloro-4-fluorophenyl)methoxy]benzoate
CID 103037722
N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
CID 139548512

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate (CID 121264754) is ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N[C@@H](c2ccc(Cl)cc2)c2ncc(Cl)cc2F)nc1.
What is the InChIKey of ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate?
The InChIKey is VSRMUMUTZJQIID-INIZCTEOSA-N. The full InChI is InChI=1S/C19H15Cl2FN4O2/c1-2-28-18(27)12-8-24-19(25-9-12)26-16(11-3-5-13(20)6-4-11)17-15(22)7-14(21)10-23-17/h3-10,16H,2H2,1H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate has a molecular weight of 421.26 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 121264754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).