(3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

C21H17N3O4S — CID 30765493

IUPAC(3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCc1cc(-c2ccccc2)no1
InChIInChI=1S/C21H17N3O4S/c1-13-18(20(29-2)23-19(22-13)17-9-6-10-26-17)21(25)27-12-15-11-16(24-28-15)14-7-4-3-5-8-14/h3-11H,12H2,1-2H3
InChIKeyNFPCKDDJGIJNFN-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.78
Rot. Bonds6

About (3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

(3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 30765493) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is (3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID30765493
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name(3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)OCc1cc(-c2ccccc2)no1
InChIInChI=1S/C21H17N3O4S/c1-13-18(20(29-2)23-19(22-13)17-9-6-10-26-17)21(25)27-12-15-11-16(24-28-15)14-7-4-3-5-8-14/h3-11H,12H2,1-2H3
InChIKeyNFPCKDDJGIJNFN-UHFFFAOYSA-N
XLogP4.78
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 30765493) is (3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for (3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for (3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is CSc1nc(-c2ccco2)nc(C)c1C(=O)OCc1cc(-c2ccccc2)no1.
What is the InChIKey of (3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is NFPCKDDJGIJNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-13-18(20(29-2)23-19(22-13)17-9-6-10-26-17)21(25)27-12-15-11-16(24-28-15)14-7-4-3-5-8-14/h3-11H,12H2,1-2H3.
What are the key properties of (3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
(3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2-oxazol-5-yl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 30765493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).