[3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

C20H19N3O3S — CID 110528262

IUPAC[3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCCN1C(=S)NC(c2ccccc2[N+](=O)[O-])C(C(=O)c2ccccc2)=C1C
InChIInChI=1S/C20H19N3O3S/c1-3-22-13(2)17(19(24)14-9-5-4-6-10-14)18(21-20(22)27)15-11-7-8-12-16(15)23(25)26/h4-12,18H,3H2,1-2H3,(H,21,27)
InChIKeyDPRMTHAAPMFCBQ-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.00
Rot. Bonds5

About [3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

[3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (PubChem CID 110528262) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is [3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
PubChem CID110528262
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name[3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCCN1C(=S)NC(c2ccccc2[N+](=O)[O-])C(C(=O)c2ccccc2)=C1C
InChIInChI=1S/C20H19N3O3S/c1-3-22-13(2)17(19(24)14-9-5-4-6-10-14)18(21-20(22)27)15-11-7-8-12-16(15)23(25)26/h4-12,18H,3H2,1-2H3,(H,21,27)
InChIKeyDPRMTHAAPMFCBQ-UHFFFAOYSA-N
XLogP4.00
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[3-ethyl-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528249
[4-methyl-6-(2-methylphenyl)-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527763
[6-(4-bromophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 3515563
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
[6-(3-bromophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528324
[6-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528026
ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11920543
[6-(2-butoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527867
propan-2-yl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 722621
propyl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167794
[3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528274
[4-methyl-6-[2-(2-methylpropoxy)phenyl]-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527852

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (CID 110528262) is [3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is CCN1C(=S)NC(c2ccccc2[N+](=O)[O-])C(C(=O)c2ccccc2)=C1C.
What is the InChIKey of [3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The InChIKey is DPRMTHAAPMFCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-3-22-13(2)17(19(24)14-9-5-4-6-10-14)18(21-20(22)27)15-11-7-8-12-16(15)23(25)26/h4-12,18H,3H2,1-2H3,(H,21,27).
What are the key properties of [3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
[3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone has a molecular weight of 381.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 110528262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).