1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C15H17BrN2O3S — CID 1012482

IUPAC1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1O
InChIInChI=1S/C15H17BrN2O3S/c1-4-21-11-6-9(5-10(16)14(11)20)13-12(8(3)19)7(2)17-15(22)18-13/h5-6,13,20H,4H2,1-3H3,(H2,17,18,22)/t13-/m1/s1
InChIKeyMOAKNISVIWWOBF-CYBMUJFWSA-N
MW385.28 g/mol
LogP2.94
Rot. Bonds4

About 1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 1012482) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID1012482
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1O
InChIInChI=1S/C15H17BrN2O3S/c1-4-21-11-6-9(5-10(16)14(11)20)13-12(8(3)19)7(2)17-15(22)18-13/h5-6,13,20H,4H2,1-3H3,(H2,17,18,22)/t13-/m1/s1
InChIKeyMOAKNISVIWWOBF-CYBMUJFWSA-N
XLogP2.94
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500314
1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529661
methyl (4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1347807
1-[(4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 124605454
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
4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19615474
1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone
CID 4749089
1-[(4R)-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302596
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
ethyl (2R)-2-[4-[(4R)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-bromo-6-ethoxyphenoxy]propanoate
CID 40785004
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2221662

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 1012482) is 1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1O.
What is the InChIKey of 1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is MOAKNISVIWWOBF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-4-21-11-6-9(5-10(16)14(11)20)13-12(8(3)19)7(2)17-15(22)18-13/h5-6,13,20H,4H2,1-3H3,(H2,17,18,22)/t13-/m1/s1.
What are the key properties of 1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 385.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 1012482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).