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

C20H27N3O5S — CID 110528138

IUPAC1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCCN1C(=S)NC(c2cc(OCC)c(OCC)c([N+](=O)[O-])c2)C(C(C)=O)=C1C
InChIInChI=1S/C20H27N3O5S/c1-6-9-22-12(4)17(13(5)24)18(21-20(22)29)14-10-15(23(25)26)19(28-8-3)16(11-14)27-7-2/h10-11,18H,6-9H2,1-5H3,(H,21,29)
InChIKeyGKTVHPDZBGSLQJ-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.90
Rot. Bonds9

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

1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 110528138) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
PubChem CID110528138
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCCN1C(=S)NC(c2cc(OCC)c(OCC)c([N+](=O)[O-])c2)C(C(C)=O)=C1C
InChIInChI=1S/C20H27N3O5S/c1-6-9-22-12(4)17(13(5)24)18(21-20(22)29)14-10-15(23(25)26)19(28-8-3)16(11-14)27-7-2/h10-11,18H,6-9H2,1-5H3,(H,21,29)
InChIKeyGKTVHPDZBGSLQJ-UHFFFAOYSA-N
XLogP3.90
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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
4-(3,4-diethoxy-5-nitrophenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528139
[6-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528026
1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528725
1-[6-(3-ethoxy-4-propan-2-yloxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528010
4-(3-ethoxy-5-nitro-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528197
1-[6-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528601
1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529135
[6-(3-chloro-4-ethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527888
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845510
methyl 3-(3-ethoxypropyl)-6-(4-hydroxy-3-nitrophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 43033606
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844795

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 110528138) is 1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is CCCN1C(=S)NC(c2cc(OCC)c(OCC)c([N+](=O)[O-])c2)C(C(C)=O)=C1C.
What is the InChIKey of 1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The InChIKey is GKTVHPDZBGSLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-6-9-22-12(4)17(13(5)24)18(21-20(22)29)14-10-15(23(25)26)19(28-8-3)16(11-14)27-7-2/h10-11,18H,6-9H2,1-5H3,(H,21,29).
What are the key properties of 1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone has a molecular weight of 421.52 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 110528138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).