methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C14H16N2O3S — CID 3255587

IUPACmethyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(O)cc1
InChIInChI=1S/C14H16N2O3S/c1-8-11(13(18)19-3)12(15-14(20)16(8)2)9-4-6-10(17)7-5-9/h4-7,12,17H,1-3H3,(H,15,20)
InChIKeyUOEVLNHHCXCWGX-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.70
Rot. Bonds2

About methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3255587) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3255587
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(O)cc1
InChIInChI=1S/C14H16N2O3S/c1-8-11(13(18)19-3)12(15-14(20)16(8)2)9-4-6-10(17)7-5-9/h4-7,12,17H,1-3H3,(H,15,20)
InChIKeyUOEVLNHHCXCWGX-UHFFFAOYSA-N
XLogP1.70
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 21235443
methyl (6R)-3,4-dimethyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517985
ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812811
methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763396
methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2830429
methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3946117
methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855527
methyl (6S)-6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 803222
methyl (6S)-6-(4-ethylphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41119288
methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864334
ethyl (6R)-6-[4-(ethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7218815
propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663287

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3255587) is methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(O)cc1.
What is the InChIKey of methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UOEVLNHHCXCWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8-11(13(18)19-3)12(15-14(20)16(8)2)9-4-6-10(17)7-5-9/h4-7,12,17H,1-3H3,(H,15,20).
What are the key properties of methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3255587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).