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

C19H17N5O3 — CID 135865956

IUPAC7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cncnc2)nc2c1CCN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H17N5O3/c25-19-14-3-4-24(8-12-1-2-16-17(5-12)27-11-26-16)9-15(14)22-18(23-19)13-6-20-10-21-7-13/h1-2,5-7,10H,3-4,8-9,11H2,(H,22,23,25)
InChIKeyPTVZFUPDWSRVFF-UHFFFAOYSA-N
MW363.38 g/mol
LogP1.51
Rot. Bonds3

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

7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865956) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865956
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cncnc2)nc2c1CCN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H17N5O3/c25-19-14-3-4-24(8-12-1-2-16-17(5-12)27-11-26-16)9-15(14)22-18(23-19)13-6-20-10-21-7-13/h1-2,5-7,10H,3-4,8-9,11H2,(H,22,23,25)
InChIKeyPTVZFUPDWSRVFF-UHFFFAOYSA-N
XLogP1.51
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2-ethylphenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864436
2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920282
7-[(2,6-dichlorophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863956
7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866056
6-[(4-ethylphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919653
7-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864596
6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945746
7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864256
2-pyridin-3-yl-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867269
7-[(3,5-dihydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865227
6-[(4-fluoro-3-methoxyphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919733
7-[(3,4-difluorophenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865026

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865956) is 7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2cncnc2)nc2c1CCN(Cc1ccc3c(c1)OCO3)C2.
What is the InChIKey of 7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PTVZFUPDWSRVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c25-19-14-3-4-24(8-12-1-2-16-17(5-12)27-11-26-16)9-15(14)22-18(23-19)13-6-20-10-21-7-13/h1-2,5-7,10H,3-4,8-9,11H2,(H,22,23,25).
What are the key properties of 7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 363.38 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).