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

C19H26N2O3S — CID 110528866

IUPAC1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCOc1cc(C2NC(=S)N(C)C(C)=C2C(C)=O)ccc1OCC(C)C
InChIInChI=1S/C19H26N2O3S/c1-11(2)10-24-15-8-7-14(9-16(15)23-6)18-17(13(4)22)12(3)21(5)19(25)20-18/h7-9,11,18H,10H2,1-6H3,(H,20,25)
InChIKeyWLNPECMQFONHJW-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.45
Rot. Bonds6

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

1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 110528866) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
PubChem CID110528866
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCOc1cc(C2NC(=S)N(C)C(C)=C2C(C)=O)ccc1OCC(C)C
InChIInChI=1S/C19H26N2O3S/c1-11(2)10-24-15-8-7-14(9-16(15)23-6)18-17(13(4)22)12(3)21(5)19(25)20-18/h7-9,11,18H,10H2,1-6H3,(H,20,25)
InChIKeyWLNPECMQFONHJW-UHFFFAOYSA-N
XLogP3.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(6R)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 124605450
1-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529209
2-methoxyethyl (6S)-6-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864503
ethyl (6R)-6-(4-benzoyloxy-3-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1047803
1-[6-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528679
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528661
1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528968
[3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528773
1-[6-(3-ethoxy-4-propan-2-yloxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528010
2-methylpropyl 6-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3556445
(2S)-2-[4-[(4R)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoic acid
CID 7462421
(2S)-2-[4-[(4S)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoic acid
CID 7462419

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 110528866) is 1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is COc1cc(C2NC(=S)N(C)C(C)=C2C(C)=O)ccc1OCC(C)C.
What is the InChIKey of 1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The InChIKey is WLNPECMQFONHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-11(2)10-24-15-8-7-14(9-16(15)23-6)18-17(13(4)22)12(3)21(5)19(25)20-18/h7-9,11,18H,10H2,1-6H3,(H,20,25).
What are the key properties of 1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone has a molecular weight of 362.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 110528866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).