[5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate

C16H19N3O3S — CID 24908615

IUPAC[5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate
SMILESCSc1ncc2c(n1)CCN(Cc1ccc(COC(C)=O)o1)C2
InChIInChI=1S/C16H19N3O3S/c1-11(20)21-10-14-4-3-13(22-14)9-19-6-5-15-12(8-19)7-17-16(18-15)23-2/h3-4,7H,5-6,8-10H2,1-2H3
InChIKeySPKIUAVHKLVMFP-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.41
Rot. Bonds5

About [5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate

[5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate (PubChem CID 24908615) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is [5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate
PubChem CID24908615
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name[5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate
SMILESCSc1ncc2c(n1)CCN(Cc1ccc(COC(C)=O)o1)C2
InChIInChI=1S/C16H19N3O3S/c1-11(20)21-10-14-4-3-13(22-14)9-19-6-5-15-12(8-19)7-17-16(18-15)23-2/h3-4,7H,5-6,8-10H2,1-2H3
InChIKeySPKIUAVHKLVMFP-UHFFFAOYSA-N
XLogP2.41
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate (CID 24908615) is [5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate is CSc1ncc2c(n1)CCN(Cc1ccc(COC(C)=O)o1)C2.
What is the InChIKey of [5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate?
The InChIKey is SPKIUAVHKLVMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11(20)21-10-14-4-3-13(22-14)9-19-6-5-15-12(8-19)7-17-16(18-15)23-2/h3-4,7H,5-6,8-10H2,1-2H3.
What are the key properties of [5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate?
[5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate has a molecular weight of 333.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 24908615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).