1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

C20H27N3O5S — CID 110529135

IUPAC1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCCOc1cc(OCCC)c([N+](=O)[O-])cc1C1NC(=S)N(C)C(C)=C1C(C)=O
InChIInChI=1S/C20H27N3O5S/c1-6-8-27-16-11-17(28-9-7-2)15(23(25)26)10-14(16)19-18(13(4)24)12(3)22(5)20(29)21-19/h10-11,19H,6-9H2,1-5H3,(H,21,29)
InChIKeyWLLFIHJVYDLZIF-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.90
Rot. Bonds9

About 1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 110529135) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
PubChem CID110529135
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCCOc1cc(OCCC)c([N+](=O)[O-])cc1C1NC(=S)N(C)C(C)=C1C(C)=O
InChIInChI=1S/C20H27N3O5S/c1-6-8-27-16-11-17(28-9-7-2)15(23(25)26)10-14(16)19-18(13(4)24)12(3)22(5)20(29)21-19/h10-11,19H,6-9H2,1-5H3,(H,21,29)
InChIKeyWLLFIHJVYDLZIF-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-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529136
[3,4-dimethyl-6-(3-nitro-4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528870
1-[6-(3-methoxy-5-nitro-4-propoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528130
ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846566
1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528138
benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846563
methyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846565
ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 126341483
(6S)-6-(4-chloro-3-nitrophenyl)-N,N,3,4-tetramethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 29354515
ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 40647352
1-[(6R)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 124605450
1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528866

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 110529135) is 1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is CCCOc1cc(OCCC)c([N+](=O)[O-])cc1C1NC(=S)N(C)C(C)=C1C(C)=O.
What is the InChIKey of 1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The InChIKey is WLLFIHJVYDLZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-6-8-27-16-11-17(28-9-7-2)15(23(25)26)10-14(16)19-18(13(4)24)12(3)22(5)20(29)21-19/h10-11,19H,6-9H2,1-5H3,(H,21,29).
What are the key properties of 1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-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-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 110529135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).