benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C13H14N2O3S — CID 91420780

IUPACbenzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC1=NC(=S)NCC1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14N2O3S/c1-17-11-10(7-14-13(19)15-11)12(16)18-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,19)
InChIKeyWCSVEKUOIBSVRE-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.28
Rot. Bonds3

About benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91420780) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91420780
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namebenzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC1=NC(=S)NCC1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14N2O3S/c1-17-11-10(7-14-13(19)15-11)12(16)18-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,19)
InChIKeyWCSVEKUOIBSVRE-UHFFFAOYSA-N
XLogP1.28
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.28
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

4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid
CID 91562739
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
(4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91191435
benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 135307059
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91420780) is benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is COC1=NC(=S)NCC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WCSVEKUOIBSVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-17-11-10(7-14-13(19)15-11)12(16)18-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,19).
What are the key properties of benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91420780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).