ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C19H16ClN3O2S — CID 167180269

IUPACethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESC#Cc1cc(Cl)ccc1C1N=C(c2nccs2)NC(C)=C1C(=O)OCC
InChIInChI=1S/C19H16ClN3O2S/c1-4-12-10-13(20)6-7-14(12)16-15(19(24)25-5-2)11(3)22-17(23-16)18-21-8-9-26-18/h1,6-10,16H,5H2,2-3H3,(H,22,23)
InChIKeyMDYFQWYUDRZIHB-UHFFFAOYSA-N
MW385.88 g/mol
LogP3.71
Rot. Bonds4

About ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167180269) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID167180269
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Nameethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESC#Cc1cc(Cl)ccc1C1N=C(c2nccs2)NC(C)=C1C(=O)OCC
InChIInChI=1S/C19H16ClN3O2S/c1-4-12-10-13(20)6-7-14(12)16-15(19(24)25-5-2)11(3)22-17(23-16)18-21-8-9-26-18/h1,6-10,16H,5H2,2-3H3,(H,22,23)
InChIKeyMDYFQWYUDRZIHB-UHFFFAOYSA-N
XLogP3.71
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-chloro-3,4-difluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139034625
ethyl 4-(2-bromophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 46852026
ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 46852350
ethyl 4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107514
CID 159277065
CID 159277065
ethyl 4-(2-chloro-4-fluorophenyl)-6-cyclohexyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591233
(1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122513751
(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid
CID 118102771
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107604
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-oxazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 141253640
4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73295969
4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 118102943

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167180269) is ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is C#Cc1cc(Cl)ccc1C1N=C(c2nccs2)NC(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is MDYFQWYUDRZIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-4-12-10-13(20)6-7-14(12)16-15(19(24)25-5-2)11(3)22-17(23-16)18-21-8-9-26-18/h1,6-10,16H,5H2,2-3H3,(H,22,23).
What are the key properties of ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 385.88 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-ethynylphenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167180269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).