ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C15H17BrN2O3S — CID 9086177

IUPACethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1ccc(Br)s1
InChIInChI=1S/C15H17BrN2O3S/c1-3-21-14(19)12-8(2)18(9-4-5-9)15(20)17-13(12)10-6-7-11(16)22-10/h6-7,9,13H,3-5H2,1-2H3,(H,17,20)/t13-/m1/s1
InChIKeyNXTPKDPCGQUUAW-CYBMUJFWSA-N
MW385.28 g/mol
LogP3.58
Rot. Bonds4

About ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 9086177) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID9086177
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Nameethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1ccc(Br)s1
InChIInChI=1S/C15H17BrN2O3S/c1-3-21-14(19)12-8(2)18(9-4-5-9)15(20)17-13(12)10-6-7-11(16)22-10/h6-7,9,13H,3-5H2,1-2H3,(H,17,20)/t13-/m1/s1
InChIKeyNXTPKDPCGQUUAW-CYBMUJFWSA-N
XLogP3.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-(5-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17469868
ethyl (6R)-6-(4-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086172
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 41095613
methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822068
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651048
ethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651049
ethyl (6R)-3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651031
ethyl 3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17499015
ethyl (6R)-3-cyclopropyl-6-(2,4-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651025
ethyl (6S)-6-[4-(cyanomethoxy)phenyl]-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086188
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 8651050
ethyl 3-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42914661

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 9086177) is ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1ccc(Br)s1.
What is the InChIKey of ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NXTPKDPCGQUUAW-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-3-21-14(19)12-8(2)18(9-4-5-9)15(20)17-13(12)10-6-7-11(16)22-10/h6-7,9,13H,3-5H2,1-2H3,(H,17,20)/t13-/m1/s1.
What are the key properties of ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 385.28 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 9086177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).