methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate

C15H17N3O3S — CID 4239381

IUPACmethyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSC1=NC(c2ccccc2)C(C(N)=O)=C(C)N1
InChIInChI=1S/C15H17N3O3S/c1-9-12(14(16)20)13(10-6-4-3-5-7-10)18-15(17-9)22-8-11(19)21-2/h3-7,13H,8H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyOYTVFAKIOXLZMX-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.35
Rot. Bonds4

About methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate (PubChem CID 4239381) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate
PubChem CID4239381
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Namemethyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSC1=NC(c2ccccc2)C(C(N)=O)=C(C)N1
InChIInChI=1S/C15H17N3O3S/c1-9-12(14(16)20)13(10-6-4-3-5-7-10)18-15(17-9)22-8-11(19)21-2/h3-7,13H,8H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyOYTVFAKIOXLZMX-UHFFFAOYSA-N
XLogP1.35
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 3514604
(4R)-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 7405579
2-[(4-bromophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 3127323
2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 82220040
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
ethyl 4-(2,3-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 4648481
2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 122198611
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439
(4R)-6-methyl-2-methylsulfanyl-N,4-diphenyl-1,4-dihydropyrimidine-5-carboxamide
CID 40640102
ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135906102
ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate (CID 4239381) is methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSC1=NC(c2ccccc2)C(C(N)=O)=C(C)N1.
What is the InChIKey of methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is OYTVFAKIOXLZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9-12(14(16)20)13(10-6-4-3-5-7-10)18-15(17-9)22-8-11(19)21-2/h3-7,13H,8H2,1-2H3,(H2,16,20)(H,17,18).
What are the key properties of methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 319.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 4239381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).