1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

C18H22Cl2N2O3S — CID 110528124

IUPAC1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCCN1C(=S)NC(c2cc(Cl)c(OC)c(Cl)c2OC)C(C(C)=O)=C1C
InChIInChI=1S/C18H22Cl2N2O3S/c1-6-7-22-9(2)13(10(3)23)15(21-18(22)26)11-8-12(19)17(25-5)14(20)16(11)24-4/h8,15H,6-7H2,1-5H3,(H,21,26)
InChIKeyHTMSRKXNKQCUMO-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.51
Rot. Bonds6

About 1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 110528124) has the molecular formula C18H22Cl2N2O3S and a molecular weight of 417.36 g/mol. Its IUPAC name is 1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
PubChem CID110528124
Molecular FormulaC18H22Cl2N2O3S
Molecular Weight417.36 g/mol
Exact Mass416.07
IUPAC Name1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCCN1C(=S)NC(c2cc(Cl)c(OC)c(Cl)c2OC)C(C(C)=O)=C1C
InChIInChI=1S/C18H22Cl2N2O3S/c1-6-7-22-9(2)13(10(3)23)15(21-18(22)26)11-8-12(19)17(25-5)14(20)16(11)24-4/h8,15H,6-7H2,1-5H3,(H,21,26)
InChIKeyHTMSRKXNKQCUMO-UHFFFAOYSA-N
XLogP4.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.51
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-[6-(3-methoxy-5-nitro-4-propoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528130
1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528138
1-[6-(3-ethoxy-4-propan-2-yloxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528010
1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528601
[4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate
CID 110528164
[6-(3-chloro-4-ethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527888
[4-methyl-6-(2-methylphenyl)-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527763
[6-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528026
methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 24502442
ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 51929900
[6-(2-butoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527867
1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528725

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 110528124) is 1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is CCCN1C(=S)NC(c2cc(Cl)c(OC)c(Cl)c2OC)C(C(C)=O)=C1C.
What is the InChIKey of 1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The InChIKey is HTMSRKXNKQCUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O3S/c1-6-7-22-9(2)13(10(3)23)15(21-18(22)26)11-8-12(19)17(25-5)14(20)16(11)24-4/h8,15H,6-7H2,1-5H3,(H,21,26).
What are the key properties of 1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone has a molecular weight of 417.36 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 110528124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).