2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one

C22H25N3O3S — CID 60522963

IUPAC2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(OCCSc2nc3ncccc3c(=O)n2CC2CCCO2)c1
InChIInChI=1S/C22H25N3O3S/c1-15-7-8-16(2)19(13-15)28-11-12-29-22-24-20-18(6-3-9-23-20)21(26)25(22)14-17-5-4-10-27-17/h3,6-9,13,17H,4-5,10-12,14H2,1-2H3
InChIKeyUTHHNOFIPPQIAI-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.76
Rot. Bonds7

About 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one

2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 60522963) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID60522963
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(OCCSc2nc3ncccc3c(=O)n2CC2CCCO2)c1
InChIInChI=1S/C22H25N3O3S/c1-15-7-8-16(2)19(13-15)28-11-12-29-22-24-20-18(6-3-9-23-20)21(26)25(22)14-17-5-4-10-27-17/h3,6-9,13,17H,4-5,10-12,14H2,1-2H3
InChIKeyUTHHNOFIPPQIAI-UHFFFAOYSA-N
XLogP3.76
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
CID 55856989
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
CID 60523268
N-(2-methylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 51427048
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7868999
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[4-oxo-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 55856478
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
CID 55987909
4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071570
N,N-dimethyl-4-[[2-[4-oxo-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzamide
CID 55856605
3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 17491957
2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 51954857
N-(3-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
CID 6622950
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 26919048

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one (CID 60522963) is 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one is Cc1ccc(C)c(OCCSc2nc3ncccc3c(=O)n2CC2CCCO2)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is UTHHNOFIPPQIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-7-8-16(2)19(13-15)28-11-12-29-22-24-20-18(6-3-9-23-20)21(26)25(22)14-17-5-4-10-27-17/h3,6-9,13,17H,4-5,10-12,14H2,1-2H3.
What are the key properties of 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 411.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60522963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).