[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

C20H19ClN2O3S — CID 110528791

IUPAC[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCOc1cc(C2NC(=S)N(C)C(C)=C2C(=O)c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C20H19ClN2O3S/c1-11-16(18(24)12-7-5-4-6-8-12)17(22-20(27)23(11)2)13-9-14(21)19(25)15(10-13)26-3/h4-10,17,25H,1-3H3,(H,22,27)
InChIKeyROGMEQFURQTNGV-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.07
Rot. Bonds4

About [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (PubChem CID 110528791) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
PubChem CID110528791
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCOc1cc(C2NC(=S)N(C)C(C)=C2C(=O)c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C20H19ClN2O3S/c1-11-16(18(24)12-7-5-4-6-8-12)17(22-20(27)23(11)2)13-9-14(21)19(25)15(10-13)26-3/h4-10,17,25H,1-3H3,(H,22,27)
InChIKeyROGMEQFURQTNGV-UHFFFAOYSA-N
XLogP4.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.07
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

[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528906
[6-(4-bromophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528787
[6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528963
2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2882499
[3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528765
methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25327662
[6-(3-chloro-4-ethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527888
ethyl (6R)-6-(4-benzoyloxy-3-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1047803
[3,4-dimethyl-6-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528894
[3,4-dimethyl-6-(4-methyl-3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528757
[6-[4-(2,3-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528960
[6-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528026

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (CID 110528791) is [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is COc1cc(C2NC(=S)N(C)C(C)=C2C(=O)c2ccccc2)cc(Cl)c1O.
What is the InChIKey of [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The InChIKey is ROGMEQFURQTNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-11-16(18(24)12-7-5-4-6-8-12)17(22-20(27)23(11)2)13-9-14(21)19(25)15(10-13)26-3/h4-10,17,25H,1-3H3,(H,22,27).
What are the key properties of [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone has a molecular weight of 402.90 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 110528791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).