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

C27H26N2O2S — CID 110528963

IUPAC[6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2ccc(Oc3cc(C)ccc3C)cc2)NC(=S)N1C
InChIInChI=1S/C27H26N2O2S/c1-17-10-11-18(2)23(16-17)31-22-14-12-20(13-15-22)25-24(19(3)29(4)27(32)28-25)26(30)21-8-6-5-7-9-21/h5-16,25H,1-4H3,(H,28,32)
InChIKeyCMBHOAOSERSRKI-UHFFFAOYSA-N
MW442.58 g/mol
LogP6.11
Rot. Bonds5

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

[6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (PubChem CID 110528963) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is [6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
PubChem CID110528963
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name[6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2ccc(Oc3cc(C)ccc3C)cc2)NC(=S)N1C
InChIInChI=1S/C27H26N2O2S/c1-17-10-11-18(2)23(16-17)31-22-14-12-20(13-15-22)25-24(19(3)29(4)27(32)28-25)26(30)21-8-6-5-7-9-21/h5-16,25H,1-4H3,(H,28,32)
InChIKeyCMBHOAOSERSRKI-UHFFFAOYSA-N
XLogP6.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.11
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

[6-[4-(2,3-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528960
[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
[3,4-dimethyl-6-(4-methyl-3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528757
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528791
[3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528765
[(6S)-3-(2-methoxy-5-methylphenyl)-4-methyl-6-(4-phenylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 2476484
[3,4-dimethyl-6-(3-nitro-4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528870
[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528906
[4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 110529387
[3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528274
[3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528773

Frequently Asked Questions

What is the IUPAC name of [6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (CID 110528963) is [6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2ccc(Oc3cc(C)ccc3C)cc2)NC(=S)N1C.
What is the InChIKey of [6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The InChIKey is CMBHOAOSERSRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-17-10-11-18(2)23(16-17)31-22-14-12-20(13-15-22)25-24(19(3)29(4)27(32)28-25)26(30)21-8-6-5-7-9-21/h5-16,25H,1-4H3,(H,28,32).
What are the key properties of [6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
[6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone has a molecular weight of 442.58 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 110528963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).