2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C21H22N4O4 — CID 171389760

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESO=C1NCCc2c(N[C@@H]3C[C@@H]4CC[C@H]3O4)nc(Cc3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C21H22N4O4/c26-21-19-13(5-6-22-21)20(23-14-9-12-2-4-15(14)29-12)25-18(24-19)8-11-1-3-16-17(7-11)28-10-27-16/h1,3,7,12,14-15H,2,4-6,8-10H2,(H,22,26)(H,23,24,25)/t12-,14+,15+/m0/s1
InChIKeyUOBHRSWWQVJMDW-NWANDNLSSA-N
MW394.43 g/mol
LogP1.81
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171389760) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171389760
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESO=C1NCCc2c(N[C@@H]3C[C@@H]4CC[C@H]3O4)nc(Cc3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C21H22N4O4/c26-21-19-13(5-6-22-21)20(23-14-9-12-2-4-15(14)29-12)25-18(24-19)8-11-1-3-16-17(7-11)28-10-27-16/h1,3,7,12,14-15H,2,4-6,8-10H2,(H,22,26)(H,23,24,25)/t12-,14+,15+/m0/s1
InChIKeyUOBHRSWWQVJMDW-NWANDNLSSA-N
XLogP1.81
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypropylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387170
2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385711
2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171386161
2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387875
2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171388075
2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385225
2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171908258
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56908166
2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
CID 141180684
2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 158509577
4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171911903
6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 80601518

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171389760) is 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is O=C1NCCc2c(N[C@@H]3C[C@@H]4CC[C@H]3O4)nc(Cc3ccc4c(c3)OCO4)nc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is UOBHRSWWQVJMDW-NWANDNLSSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-21-19-13(5-6-22-21)20(23-14-9-12-2-4-15(14)29-12)25-18(24-19)8-11-1-3-16-17(7-11)28-10-27-16/h1,3,7,12,14-15H,2,4-6,8-10H2,(H,22,26)(H,23,24,25)/t12-,14+,15+/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 394.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171389760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).