[3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

C23H26N2O2S — CID 110528773

IUPAC[3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2ccccc2OCC(C)C)NC(=S)N1C
InChIInChI=1S/C23H26N2O2S/c1-15(2)14-27-19-13-9-8-12-18(19)21-20(16(3)25(4)23(28)24-21)22(26)17-10-6-5-7-11-17/h5-13,15,21H,14H2,1-4H3,(H,24,28)
InChIKeyBHEWDUQVOPVXSK-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.74
Rot. Bonds6

About [3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

[3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (PubChem CID 110528773) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is [3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
PubChem CID110528773
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name[3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2ccccc2OCC(C)C)NC(=S)N1C
InChIInChI=1S/C23H26N2O2S/c1-15(2)14-27-19-13-9-8-12-18(19)21-20(16(3)25(4)23(28)24-21)22(26)17-10-6-5-7-11-17/h5-13,15,21H,14H2,1-4H3,(H,24,28)
InChIKeyBHEWDUQVOPVXSK-UHFFFAOYSA-N
XLogP4.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-6-[2-(2-methylpropoxy)phenyl]-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527852
[3,4-dimethyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528766
[6-(2-butoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527867
[3-ethyl-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528249
[3,4-dimethyl-6-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528894
[6-(4-bromophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528787
[6-[4-(2,3-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528960
1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528866
[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528906
[4-methyl-6-(2-methylphenyl)-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527763
[3,4-dimethyl-6-(3-nitro-4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528870
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528791

Frequently Asked Questions

What is the IUPAC name of [3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (CID 110528773) is [3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2ccccc2OCC(C)C)NC(=S)N1C.
What is the InChIKey of [3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The InChIKey is BHEWDUQVOPVXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-15(2)14-27-19-13-9-8-12-18(19)21-20(16(3)25(4)23(28)24-21)22(26)17-10-6-5-7-11-17/h5-13,15,21H,14H2,1-4H3,(H,24,28).
What are the key properties of [3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
[3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone has a molecular weight of 394.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 110528773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).