8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

C17H17N3O3 — CID 53193767

IUPAC8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(C)c2c(n1)N(Cc1ccc3c(c1)OCO3)C(=O)CC2
InChIInChI=1S/C17H17N3O3/c1-10-13-4-6-16(21)20(17(13)19-11(2)18-10)8-12-3-5-14-15(7-12)23-9-22-14/h3,5,7H,4,6,8-9H2,1-2H3
InChIKeyIPHNRYKNAUXFGC-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.30
Rot. Bonds2

About 8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (PubChem CID 53193767) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
PubChem CID53193767
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(C)c2c(n1)N(Cc1ccc3c(c1)OCO3)C(=O)CC2
InChIInChI=1S/C17H17N3O3/c1-10-13-4-6-16(21)20(17(13)19-11(2)18-10)8-12-3-5-14-15(7-12)23-9-22-14/h3,5,7H,4,6,8-9H2,1-2H3
InChIKeyIPHNRYKNAUXFGC-UHFFFAOYSA-N
XLogP2.30
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (CID 53193767) is 8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is Cc1nc(C)c2c(n1)N(Cc1ccc3c(c1)OCO3)C(=O)CC2.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IPHNRYKNAUXFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-10-13-4-6-16(21)20(17(13)19-11(2)18-10)8-12-3-5-14-15(7-12)23-9-22-14/h3,5,7H,4,6,8-9H2,1-2H3.
What are the key properties of 8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one has a molecular weight of 311.34 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 53193767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).