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

C13H10Cl2N2O2S — CID 29270056

IUPACmethyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2cc(Cl)cc(Cl)c2)nc1=S
InChIInChI=1S/C13H10Cl2N2O2S/c1-6-10(13(18)19-2)12(20)17-11(16-6)7-3-8(14)5-9(15)4-7/h3-5H,1-2H3,(H,16,17,20)
InChIKeyDHWSSPOGOLDJEW-UHFFFAOYSA-N
MW329.21 g/mol
LogP4.21
Rot. Bonds2

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

methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 29270056) has the molecular formula C13H10Cl2N2O2S and a molecular weight of 329.21 g/mol. Its IUPAC name is methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID29270056
Molecular FormulaC13H10Cl2N2O2S
Molecular Weight329.21 g/mol
Exact Mass327.98
IUPAC Namemethyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2cc(Cl)cc(Cl)c2)nc1=S
InChIInChI=1S/C13H10Cl2N2O2S/c1-6-10(13(18)19-2)12(20)17-11(16-6)7-3-8(14)5-9(15)4-7/h3-5H,1-2H3,(H,16,17,20)
InChIKeyDHWSSPOGOLDJEW-UHFFFAOYSA-N
XLogP4.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-bromo-5-chlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 107939232
methyl 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24701656
methyl 2-(2-chloro-3-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 81454169
methyl 6-methyl-4-sulfanylidene-2-(1,3-thiazol-5-yl)-1H-pyrimidine-5-carboxylate
CID 114031119
methyl 2-(1-benzothiophen-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 61406657
methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 28556320
methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24694033
methyl 2-cyclopentyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24702254
methyl 2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306376
methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 62367431
methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 54965673
2-(3,5-dichlorophenyl)-5-methyl-4-phenyl-1H-imidazole
CID 23103031

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 29270056) is methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is COC(=O)c1c(C)[nH]c(-c2cc(Cl)cc(Cl)c2)nc1=S.
What is the InChIKey of methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is DHWSSPOGOLDJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2S/c1-6-10(13(18)19-2)12(20)17-11(16-6)7-3-8(14)5-9(15)4-7/h3-5H,1-2H3,(H,16,17,20).
What are the key properties of methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 329.21 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29270056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).