4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid

C17H20N2O3S — CID 88585647

IUPAC4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2OC2CCCC2)NC(=S)N1
InChIInChI=1S/C17H20N2O3S/c1-10-14(16(20)21)15(19-17(23)18-10)12-8-4-5-9-13(12)22-11-6-2-3-7-11/h4-5,8-9,11,15H,2-3,6-7H2,1H3,(H,20,21)(H2,18,19,23)
InChIKeyZVJDKHGFPOTBSX-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.89
Rot. Bonds4

About 4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid

4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (PubChem CID 88585647) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
PubChem CID88585647
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2OC2CCCC2)NC(=S)N1
InChIInChI=1S/C17H20N2O3S/c1-10-14(16(20)21)15(19-17(23)18-10)12-8-4-5-9-13(12)22-11-6-2-3-7-11/h4-5,8-9,11,15H,2-3,6-7H2,1H3,(H,20,21)(H2,18,19,23)
InChIKeyZVJDKHGFPOTBSX-UHFFFAOYSA-N
XLogP2.89
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (CID 88585647) is 4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2ccccc2OC2CCCC2)NC(=S)N1.
What is the InChIKey of 4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The InChIKey is ZVJDKHGFPOTBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-10-14(16(20)21)15(19-17(23)18-10)12-8-4-5-9-13(12)22-11-6-2-3-7-11/h4-5,8-9,11,15H,2-3,6-7H2,1H3,(H,20,21)(H2,18,19,23).
What are the key properties of 4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid has a molecular weight of 332.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 88585647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).