tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23BrN2O4S — CID 27087918

IUPACtert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC(C)(C)C)cc(Br)c1OC
InChIInChI=1S/C18H23BrN2O4S/c1-9-13(16(22)25-18(2,3)4)14(21-17(26)20-9)10-7-11(19)15(24-6)12(8-10)23-5/h7-8,14H,1-6H3,(H2,20,21,26)/t14-/m0/s1
InChIKeyURNUATMDGNIACW-AWEZNQCLSA-N
MW443.36 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27087918) has the molecular formula C18H23BrN2O4S and a molecular weight of 443.36 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27087918
Molecular FormulaC18H23BrN2O4S
Molecular Weight443.36 g/mol
Exact Mass442.06
IUPAC Nametert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC(C)(C)C)cc(Br)c1OC
InChIInChI=1S/C18H23BrN2O4S/c1-9-13(16(22)25-18(2,3)4)14(21-17(26)20-9)10-7-11(19)15(24-6)12(8-10)23-5/h7-8,14H,1-6H3,(H2,20,21,26)/t14-/m0/s1
InChIKeyURNUATMDGNIACW-AWEZNQCLSA-N
XLogP3.60
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529661
1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302596
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
tert-butyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11338926
methyl (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651857
prop-2-enyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40640664
ethyl (2S)-2-[4-[(4S)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-methoxyphenoxy]propanoate
CID 27101059
methyl (4S)-4-(3,5-dibromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 101427795
methyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500314
(4R)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1050648
N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3739058
(4S)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111554

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27087918) is tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC(C)(C)C)cc(Br)c1OC.
What is the InChIKey of tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is URNUATMDGNIACW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23BrN2O4S/c1-9-13(16(22)25-18(2,3)4)14(21-17(26)20-9)10-7-11(19)15(24-6)12(8-10)23-5/h7-8,14H,1-6H3,(H2,20,21,26)/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 443.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27087918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).