methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H24FN3O2S — CID 10136470

IUPACmethyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCN(CC)c1ccc(C2NC(=S)NC(c3ccc(F)cc3)=C2C(=O)OC)cc1
InChIInChI=1S/C22H24FN3O2S/c1-4-26(5-2)17-12-8-15(9-13-17)20-18(21(27)28-3)19(24-22(29)25-20)14-6-10-16(23)11-7-14/h6-13,20H,4-5H2,1-3H3,(H2,24,25,29)
InChIKeyMITISHMQUGRDQW-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.78
Rot. Bonds6

About methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 10136470) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID10136470
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Namemethyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCN(CC)c1ccc(C2NC(=S)NC(c3ccc(F)cc3)=C2C(=O)OC)cc1
InChIInChI=1S/C22H24FN3O2S/c1-4-26(5-2)17-12-8-15(9-13-17)20-18(21(27)28-3)19(24-22(29)25-20)14-6-10-16(23)11-7-14/h6-13,20H,4-5H2,1-3H3,(H2,24,25,29)
InChIKeyMITISHMQUGRDQW-UHFFFAOYSA-N
XLogP3.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 10136470) is methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCN(CC)c1ccc(C2NC(=S)NC(c3ccc(F)cc3)=C2C(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MITISHMQUGRDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-4-26(5-2)17-12-8-15(9-13-17)20-18(21(27)28-3)19(24-22(29)25-20)14-6-10-16(23)11-7-14/h6-13,20H,4-5H2,1-3H3,(H2,24,25,29).
What are the key properties of methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10136470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).