ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate

C21H16ClN5O2S — CID 108777934

IUPACethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(Cl)cc2)nc1Nc1nc(-c2ccccn2)cs1
InChIInChI=1S/C21H16ClN5O2S/c1-2-29-20(28)15-11-24-18(13-6-8-14(22)9-7-13)26-19(15)27-21-25-17(12-30-21)16-5-3-4-10-23-16/h3-12H,2H2,1H3,(H,24,25,26,27)
InChIKeyZKFAINCQTABGCB-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.24
Rot. Bonds6

About ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate

ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate (PubChem CID 108777934) has the molecular formula C21H16ClN5O2S and a molecular weight of 437.91 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate
PubChem CID108777934
Molecular FormulaC21H16ClN5O2S
Molecular Weight437.91 g/mol
Exact Mass437.07
IUPAC Nameethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(Cl)cc2)nc1Nc1nc(-c2ccccn2)cs1
InChIInChI=1S/C21H16ClN5O2S/c1-2-29-20(28)15-11-24-18(13-6-8-14(22)9-7-13)26-19(15)27-21-25-17(12-30-21)16-5-3-4-10-23-16/h3-12H,2H2,1H3,(H,24,25,26,27)
InChIKeyZKFAINCQTABGCB-UHFFFAOYSA-N
XLogP5.24
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
ethyl 6-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidine-5-carboxylate
CID 139267217
5-(4-chlorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxamide
CID 78835415
ethyl 4-[(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]-2-phenylpyrimidine-5-carboxylate
CID 108776559
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
butyl 2-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]acetate
CID 131745837
ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate
CID 108777791
2-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]acetic acid
CID 86280870
4-(4-chlorophenyl)-N-(3-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 2215267
ethyl N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamate
CID 3624682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate (CID 108777934) is ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(Cl)cc2)nc1Nc1nc(-c2ccccn2)cs1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is ZKFAINCQTABGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2S/c1-2-29-20(28)15-11-24-18(13-6-8-14(22)9-7-13)26-19(15)27-21-25-17(12-30-21)16-5-3-4-10-23-16/h3-12H,2H2,1H3,(H,24,25,26,27).
What are the key properties of ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate?
ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 437.91 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 108777934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).