1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C21H24BrFN4O3S — CID 155744911

IUPAC1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1.Fc1cccc(Br)c1
InChIInChI=1S/C15H20N4O3S.C6H4BrF/c1-2-22-15(20)11-9-17-13(14-16-3-8-23-14)18-12(11)10-19-4-6-21-7-5-19;7-5-2-1-3-6(8)4-5/h3,8H,2,4-7,9-10H2,1H3,(H,17,18);1-4H
InChIKeyHUFRSCNECZATFZ-UHFFFAOYSA-N
MW511.42 g/mol
LogP3.23
Rot. Bonds5

About 1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 155744911) has the molecular formula C21H24BrFN4O3S and a molecular weight of 511.42 g/mol. Its IUPAC name is 1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID155744911
Molecular FormulaC21H24BrFN4O3S
Molecular Weight511.42 g/mol
Exact Mass510.07
IUPAC Name1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1.Fc1cccc(Br)c1
InChIInChI=1S/C15H20N4O3S.C6H4BrF/c1-2-22-15(20)11-9-17-13(14-16-3-8-23-14)18-12(11)10-19-4-6-21-7-5-19;7-5-2-1-3-6(8)4-5/h3,8H,2,4-7,9-10H2,1H3,(H,17,18);1-4H
InChIKeyHUFRSCNECZATFZ-UHFFFAOYSA-N
XLogP3.23
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350432
ethyl 4-(2-bromo-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 132819952
ethyl 6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144930165
1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
CID 142350454
1,2-difluoro-3-methylbenzene;methanol;methyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;prop-2-enal
CID 142350672
1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide
CID 144966001
1-bromo-3-fluorobenzene;6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid;ethane;propan-2-yl propanoate
CID 144850943
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122513737
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 171321006
1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
CID 144966123
ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 144930182
3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid
CID 167180428

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 155744911) is 1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1.Fc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HUFRSCNECZATFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S.C6H4BrF/c1-2-22-15(20)11-9-17-13(14-16-3-8-23-14)18-12(11)10-19-4-6-21-7-5-19;7-5-2-1-3-6(8)4-5/h3,8H,2,4-7,9-10H2,1H3,(H,17,18);1-4H.
What are the key properties of 1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 511.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155744911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).