2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C19H18F2N4O3 — CID 171908258

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESO=C1NCCc2c1nc(Cc1ccc3c(c1)OCO3)nc2N1CCC(F)(F)C1
InChIInChI=1S/C19H18F2N4O3/c20-19(21)4-6-25(9-19)17-12-3-5-22-18(26)16(12)23-15(24-17)8-11-1-2-13-14(7-11)28-10-27-13/h1-2,7H,3-6,8-10H2,(H,22,26)
InChIKeyKJNFTPBIFHECJD-UHFFFAOYSA-N
MW388.37 g/mol
LogP1.93
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171908258) has the molecular formula C19H18F2N4O3 and a molecular weight of 388.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171908258
Molecular FormulaC19H18F2N4O3
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESO=C1NCCc2c1nc(Cc1ccc3c(c1)OCO3)nc2N1CCC(F)(F)C1
InChIInChI=1S/C19H18F2N4O3/c20-19(21)4-6-25(9-19)17-12-3-5-22-18(26)16(12)23-15(24-17)8-11-1-2-13-14(7-11)28-10-27-13/h1-2,7H,3-6,8-10H2,(H,22,26)
InChIKeyKJNFTPBIFHECJD-UHFFFAOYSA-N
XLogP1.93
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385711
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-[[(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
4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389569
4-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389436
2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
CID 141180684
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278
2-cyclopropyl-4-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385853

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 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) is 2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is O=C1NCCc2c1nc(Cc1ccc3c(c1)OCO3)nc2N1CCC(F)(F)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is KJNFTPBIFHECJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3/c20-19(21)4-6-25(9-19)17-12-3-5-22-18(26)16(12)23-15(24-17)8-11-1-2-13-14(7-11)28-10-27-13/h1-2,7H,3-6,8-10H2,(H,22,26).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 388.37 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171908258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).