ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H27N3O3S — CID 2976307

IUPACethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C20H27N3O3S/c1-4-26-19(24)17-16(12-23-7-9-27-10-8-23)21-20(25)22-18(17)15-11-13(2)5-6-14(15)3/h5-6,11,18H,4,7-10,12H2,1-3H3,(H2,21,22,25)
InChIKeyPBDPJZQVQVIBGS-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.52
Rot. Bonds5

About ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2976307) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2976307
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nameethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C20H27N3O3S/c1-4-26-19(24)17-16(12-23-7-9-27-10-8-23)21-20(25)22-18(17)15-11-13(2)5-6-14(15)3/h5-6,11,18H,4,7-10,12H2,1-3H3,(H2,21,22,25)
InChIKeyPBDPJZQVQVIBGS-UHFFFAOYSA-N
XLogP2.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2976307) is ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cc(C)ccc1C.
What is the InChIKey of ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PBDPJZQVQVIBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-26-19(24)17-16(12-23-7-9-27-10-8-23)21-20(25)22-18(17)15-11-13(2)5-6-14(15)3/h5-6,11,18H,4,7-10,12H2,1-3H3,(H2,21,22,25).
What are the key properties of ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2976307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).