2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C14H20N2O2S — CID 90693424

IUPAC2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=S)NCC1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C14H20N2O2S/c1-8-12(6-15-14(19)16-8)13(17)18-7-11-5-9-2-3-10(11)4-9/h9-12H,2-7H2,1H3,(H,15,19)
InChIKeyAHGKOKYHEVOENT-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.93
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90693424) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90693424
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=S)NCC1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C14H20N2O2S/c1-8-12(6-15-14(19)16-8)13(17)18-7-11-5-9-2-3-10(11)4-9/h9-12H,2-7H2,1H3,(H,15,19)
InChIKeyAHGKOKYHEVOENT-UHFFFAOYSA-N
XLogP1.93
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.93
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

bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 59449195
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
CID 110190393
2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 18684328
2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297866
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl N-phenylcarbamate
CID 98115390
2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate
CID 122575744
ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 98287617
O-(2-bicyclo[2.2.1]heptanylmethyl)hydroxylamine;hydrochloride
CID 67132086
ethyl (3S)-1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-3-carboxylate
CID 81338593
5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione
CID 63683769
[(2-methylphenyl)-phenylmethyl] 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90876330

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90693424) is 2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC1=NC(=S)NCC1C(=O)OCC1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AHGKOKYHEVOENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-8-12(6-15-14(19)16-8)13(17)18-7-11-5-9-2-3-10(11)4-9/h9-12H,2-7H2,1H3,(H,15,19).
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 280.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl 4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90693424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).