ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

C14H17ClN2O2S — CID 141365565

IUPACethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(S)NC1c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-5-4-6-10(15)7-9/h4-7,12,14,16-17,20H,3H2,1-2H3
InChIKeyWZGCTISORQNIQU-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.62
Rot. Bonds3

About ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (PubChem CID 141365565) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
PubChem CID141365565
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Nameethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(S)NC1c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-5-4-6-10(15)7-9/h4-7,12,14,16-17,20H,3H2,1-2H3
InChIKeyWZGCTISORQNIQU-UHFFFAOYSA-N
XLogP2.62
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 97182765
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111647
ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002975
prop-2-enyl (4R)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7182264
2-methylpropyl 4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4108549
cyclohexylmethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007272
(4-methylphenyl)methyl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855429
ethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13121170

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (CID 141365565) is ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(S)NC1c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The InChIKey is WZGCTISORQNIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-5-4-6-10(15)7-9/h4-7,12,14,16-17,20H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate has a molecular weight of 312.82 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate is sourced from PubChem (CID 141365565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).