[4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

C20H19N3O5S — CID 110529316

IUPAC[4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(=O)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H19N3O5S/c1-11-17(19(24)12-7-5-4-6-8-12)18(22-20(29)21-11)13-9-15(27-2)16(28-3)10-14(13)23(25)26/h4-10,18H,1-3H3,(H2,21,22,29)
InChIKeyXUXIZGSLQZLINO-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.29
Rot. Bonds6

About [4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

[4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (PubChem CID 110529316) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
PubChem CID110529316
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(=O)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H19N3O5S/c1-11-17(19(24)12-7-5-4-6-8-12)18(22-20(29)21-11)13-9-15(27-2)16(28-3)10-14(13)23(25)26/h4-10,18H,1-3H3,(H2,21,22,29)
InChIKeyXUXIZGSLQZLINO-UHFFFAOYSA-N
XLogP3.29
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 7858281
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
1-[(4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 761962
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
CID 4834818
(4R)-5-benzoyl-4-(2,5-dimethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7800722
(4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8000234
[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate
CID 19656056
2-methylpropyl 4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844329
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3112936
methyl (4R,7S)-4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1097287
[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate
CID 110529671
[4-[4-(3,5-dimethylphenoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 110529387

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (CID 110529316) is [4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is COc1cc(C2NC(=S)NC(C)=C2C(=O)c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The InChIKey is XUXIZGSLQZLINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-11-17(19(24)12-7-5-4-6-8-12)18(22-20(29)21-11)13-9-15(27-2)16(28-3)10-14(13)23(25)26/h4-10,18H,1-3H3,(H2,21,22,29).
What are the key properties of [4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
[4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone has a molecular weight of 413.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 110529316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).