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

C19H25N3O3S — CID 2983558

IUPACmethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C19H25N3O3S/c1-12-4-5-13(2)14(10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-6-8-26-9-7-22/h4-5,10,17H,6-9,11H2,1-3H3,(H2,20,21,24)
InChIKeyHFTJLBFOGHACBY-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.13
Rot. Bonds4

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

methyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2983558) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2983558
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Namemethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C19H25N3O3S/c1-12-4-5-13(2)14(10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-6-8-26-9-7-22/h4-5,10,17H,6-9,11H2,1-3H3,(H2,20,21,24)
InChIKeyHFTJLBFOGHACBY-UHFFFAOYSA-N
XLogP2.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2983558) is methyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cc(C)ccc1C.
What is the InChIKey of methyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HFTJLBFOGHACBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-12-4-5-13(2)14(10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-6-8-26-9-7-22/h4-5,10,17H,6-9,11H2,1-3H3,(H2,20,21,24).
What are the key properties of methyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2983558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).