7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C24H21N5O3S — CID 135633453

IUPAC7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(C)Oc1ccc(-c2noc(CSc3nc4c(-c5ccccc5)c[nH]c4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C24H21N5O3S/c1-14(2)31-17-10-8-16(9-11-17)22-26-19(32-29-22)13-33-24-27-20-18(15-6-4-3-5-7-15)12-25-21(20)23(30)28-24/h3-12,14,25H,13H2,1-2H3,(H,27,28,30)
InChIKeyJWBRSKOJCFOLSP-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.05
Rot. Bonds7

About 7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135633453) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135633453
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(C)Oc1ccc(-c2noc(CSc3nc4c(-c5ccccc5)c[nH]c4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C24H21N5O3S/c1-14(2)31-17-10-8-16(9-11-17)22-26-19(32-29-22)13-33-24-27-20-18(15-6-4-3-5-7-15)12-25-21(20)23(30)28-24/h3-12,14,25H,13H2,1-2H3,(H,27,28,30)
InChIKeyJWBRSKOJCFOLSP-UHFFFAOYSA-N
XLogP5.05
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135633454
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741690
3-methyl-6-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 46384828
5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2290928
4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135909306
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 98485275
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137309495
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741692
4-amino-5-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135563485
4-ethyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135922231
4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135417555
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135922204

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135633453) is 7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CC(C)Oc1ccc(-c2noc(CSc3nc4c(-c5ccccc5)c[nH]c4c(=O)[nH]3)n2)cc1.
What is the InChIKey of 7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is JWBRSKOJCFOLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-14(2)31-17-10-8-16(9-11-17)22-26-19(32-29-22)13-33-24-27-20-18(15-6-4-3-5-7-15)12-25-21(20)23(30)28-24/h3-12,14,25H,13H2,1-2H3,(H,27,28,30).
What are the key properties of 7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 459.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135633453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).