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

C21H22N2O3S — CID 2872313

IUPACethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O3S/c1-3-25-20(24)18-14(2)22-21(27)23-19(18)16-9-11-17(12-10-16)26-13-15-7-5-4-6-8-15/h4-12,19H,3,13H2,1-2H3,(H2,22,23,27)
InChIKeyFCINWDDKJVKLRC-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.62
Rot. Bonds6

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

ethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2872313) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2872313
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Nameethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O3S/c1-3-25-20(24)18-14(2)22-21(27)23-19(18)16-9-11-17(12-10-16)26-13-15-7-5-4-6-8-15/h4-12,19H,3,13H2,1-2H3,(H2,22,23,27)
InChIKeyFCINWDDKJVKLRC-UHFFFAOYSA-N
XLogP3.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2872313) is ethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FCINWDDKJVKLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-25-20(24)18-14(2)22-21(27)23-19(18)16-9-11-17(12-10-16)26-13-15-7-5-4-6-8-15/h4-12,19H,3,13H2,1-2H3,(H2,22,23,27).
What are the key properties of ethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2872313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).