methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C13H12Cl2N2O2S — CID 123928010

IUPACmethyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1C(C)=NC(=S)NC1c1cccc(Cl)c1Cl
InChIInChI=1S/C13H12Cl2N2O2S/c1-6-9(12(18)19-2)11(17-13(20)16-6)7-4-3-5-8(14)10(7)15/h3-5,9,11H,1-2H3,(H,17,20)
InChIKeyMHFPFZJTFFNLLN-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.17
Rot. Bonds2

About methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 123928010) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID123928010
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Namemethyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1C(C)=NC(=S)NC1c1cccc(Cl)c1Cl
InChIInChI=1S/C13H12Cl2N2O2S/c1-6-9(12(18)19-2)11(17-13(20)16-6)7-4-3-5-8(14)10(7)15/h3-5,9,11H,1-2H3,(H,17,20)
InChIKeyMHFPFZJTFFNLLN-UHFFFAOYSA-N
XLogP3.17
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170920949
6-(2-chlorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxamide
CID 123412912
methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 172990472
methyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089245
5-O-(2-bromoethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54282572
methyl 2-(2,3-dichlorophenyl)cyclohexane-1-carboxylate
CID 82250036
methyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate
CID 57249767
prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123249918
methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7954679
methyl (4R,6S,7R)-4-(2,3-dichlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7443688
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54194832
methyl (6R,8S,9S)-6-(2,3-dichlorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1094461

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 123928010) is methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1C(C)=NC(=S)NC1c1cccc(Cl)c1Cl.
What is the InChIKey of methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MHFPFZJTFFNLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c1-6-9(12(18)19-2)11(17-13(20)16-6)7-4-3-5-8(14)10(7)15/h3-5,9,11H,1-2H3,(H,17,20).
What are the key properties of methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 331.22 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,3-dichlorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 123928010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).