N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide

C16H15N5O3S — CID 70704975

IUPACN-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
SMILESCSCc1noc(CNC(=O)c2cnc(-c3ccccc3)[nH]c2=O)n1
InChIInChI=1S/C16H15N5O3S/c1-25-9-12-19-13(24-21-12)8-18-15(22)11-7-17-14(20-16(11)23)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,18,22)(H,17,20,23)
InChIKeyXQXODOLCNPJESA-UHFFFAOYSA-N
MW357.40 g/mol
LogP1.61
Rot. Bonds6

About N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide

N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide (PubChem CID 70704975) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
PubChem CID70704975
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC NameN-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
SMILESCSCc1noc(CNC(=O)c2cnc(-c3ccccc3)[nH]c2=O)n1
InChIInChI=1S/C16H15N5O3S/c1-25-9-12-19-13(24-21-12)8-18-15(22)11-7-17-14(20-16(11)23)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,18,22)(H,17,20,23)
InChIKeyXQXODOLCNPJESA-UHFFFAOYSA-N
XLogP1.61
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide (CID 70704975) is N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide is CSCc1noc(CNC(=O)c2cnc(-c3ccccc3)[nH]c2=O)n1.
What is the InChIKey of N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide?
The InChIKey is XQXODOLCNPJESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-25-9-12-19-13(24-21-12)8-18-15(22)11-7-17-14(20-16(11)23)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,18,22)(H,17,20,23).
What are the key properties of N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide?
N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide has a molecular weight of 357.40 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70704975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).