pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate

C22H28N2O3S — CID 4905660

IUPACpentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2
InChIInChI=1S/C22H28N2O3S/c1-4-5-9-12-26-19(25)15-28-21-17-14-27-22(2,3)13-18(17)23-20(24-21)16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-15H2,1-3H3
InChIKeyUIXWEUUINOBVNW-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.82
Rot. Bonds8

About pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate

pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate (PubChem CID 4905660) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate
PubChem CID4905660
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Namepentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2
InChIInChI=1S/C22H28N2O3S/c1-4-5-9-12-26-19(25)15-28-21-17-14-27-22(2,3)13-18(17)23-20(24-21)16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-15H2,1-3H3
InChIKeyUIXWEUUINOBVNW-UHFFFAOYSA-N
XLogP4.82
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate with MolForge

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Related Compounds

N-benzhydryl-2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 4518513
2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 4870648
N-benzyl-2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 4975180
7,7-dimethyl-2-(4-methylphenyl)-4-propylsulfanyl-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4905633
2-[[2-(3-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4907783
pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 2053876
hexadecyl 2-phenylsulfanylacetate
CID 531636
hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 19205113
2-[(12,12-dimethyl-5-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 3696095
decyl 2-(4-phenylphenyl)acetate
CID 121280824
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate
CID 2000410

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate?
The IUPAC name of pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate (CID 4905660) is pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate.
What is the SMILES notation for pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate?
The canonical SMILES for pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate is CCCCCOC(=O)CSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2.
What is the InChIKey of pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate?
The InChIKey is UIXWEUUINOBVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-5-9-12-26-19(25)15-28-21-17-14-27-22(2,3)13-18(17)23-20(24-21)16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-15H2,1-3H3.
What are the key properties of pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate?
pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate has a molecular weight of 400.54 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]acetate is sourced from PubChem (CID 4905660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).