(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate

C17H17N3O3S2 — CID 46543147

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2cccs2)nc(C)c1C(=O)OCc1c(C)noc1C
InChIInChI=1S/C17H17N3O3S2/c1-9-12(11(3)23-20-9)8-22-17(21)14-10(2)18-15(19-16(14)24-4)13-6-5-7-25-13/h5-7H,8H2,1-4H3
InChIKeyIKWCDCWCIZCNPX-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.20
Rot. Bonds5

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate (PubChem CID 46543147) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
PubChem CID46543147
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2cccs2)nc(C)c1C(=O)OCc1c(C)noc1C
InChIInChI=1S/C17H17N3O3S2/c1-9-12(11(3)23-20-9)8-22-17(21)14-10(2)18-15(19-16(14)24-4)13-6-5-7-25-13/h5-7H,8H2,1-4H3
InChIKeyIKWCDCWCIZCNPX-UHFFFAOYSA-N
XLogP4.20
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 46543145
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 46543137
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 24669968
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 4781705
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,6-dimethoxybenzoate
CID 18074027
4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 24652684
4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538
ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 132554839
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534134
4-methyl-6-methylsulfanyl-N-(3-methyl-1,3-thiazol-2-ylidene)-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 24664087
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 24652666

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate (CID 46543147) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate is CSc1nc(-c2cccs2)nc(C)c1C(=O)OCc1c(C)noc1C.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The InChIKey is IKWCDCWCIZCNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-9-12(11(3)23-20-9)8-22-17(21)14-10(2)18-15(19-16(14)24-4)13-6-5-7-25-13/h5-7H,8H2,1-4H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate has a molecular weight of 375.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 46543147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).