4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol

C16H19N3O4S — CID 24929711

IUPAC4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
SMILESCOc1ccc(O)c(CN2CCc3nc(S(C)(=O)=O)ncc3C2)c1
InChIInChI=1S/C16H19N3O4S/c1-23-13-3-4-15(20)11(7-13)9-19-6-5-14-12(10-19)8-17-16(18-14)24(2,21)22/h3-4,7-8,20H,5-6,9-10H2,1-2H3
InChIKeyHXGCIDBWHFKKSK-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.15
Rot. Bonds4

About 4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol

4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol (PubChem CID 24929711) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
PubChem CID24929711
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
SMILESCOc1ccc(O)c(CN2CCc3nc(S(C)(=O)=O)ncc3C2)c1
InChIInChI=1S/C16H19N3O4S/c1-23-13-3-4-15(20)11(7-13)9-19-6-5-14-12(10-19)8-17-16(18-14)24(2,21)22/h3-4,7-8,20H,5-6,9-10H2,1-2H3
InChIKeyHXGCIDBWHFKKSK-UHFFFAOYSA-N
XLogP1.15
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol?
The IUPAC name of 4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol (CID 24929711) is 4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol?
The canonical SMILES for 4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol is COc1ccc(O)c(CN2CCc3nc(S(C)(=O)=O)ncc3C2)c1.
What is the InChIKey of 4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol?
The InChIKey is HXGCIDBWHFKKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-23-13-3-4-15(20)11(7-13)9-19-6-5-14-12(10-19)8-17-16(18-14)24(2,21)22/h3-4,7-8,20H,5-6,9-10H2,1-2H3.
What are the key properties of 4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol?
4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol has a molecular weight of 349.41 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol is sourced from PubChem (CID 24929711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).