7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C19H23N5O2 — CID 136998405

IUPAC7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)CN1Cc3ccccc3C1)C2
InChIInChI=1S/C19H23N5O2/c1-22(2)19-20-16-11-24(8-7-15(16)18(26)21-19)17(25)12-23-9-13-5-3-4-6-14(13)10-23/h3-6H,7-12H2,1-2H3,(H,20,21,26)
InChIKeyNDEQGZPYONURIL-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.74
Rot. Bonds3

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

7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136998405) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136998405
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)CN1Cc3ccccc3C1)C2
InChIInChI=1S/C19H23N5O2/c1-22(2)19-20-16-11-24(8-7-15(16)18(26)21-19)17(25)12-23-9-13-5-3-4-6-14(13)10-23/h3-6H,7-12H2,1-2H3,(H,20,21,26)
InChIKeyNDEQGZPYONURIL-UHFFFAOYSA-N
XLogP0.74
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl]pyridin-2-one
CID 118793652
2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136880720
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30957291
2-(dimethylamino)-7-[(5S)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136883847
7-(2,6-dimethoxypyridine-3-carbonyl)-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136967912
2-(dimethylamino)-7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665464
2-(dimethylamino)-7-[(2S)-1-ethylpiperidine-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137124830
2-(dimethylamino)-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665774
7-[(5-chloro-2-fluorophenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665776
2-amino-4-[4-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136948059
1-[4-(dimethylamino)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-methylpentan-1-one
CID 56865520
7-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136948029

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136998405) is 7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)CN1Cc3ccccc3C1)C2.
What is the InChIKey of 7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NDEQGZPYONURIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-22(2)19-20-16-11-24(8-7-15(16)18(26)21-19)17(25)12-23-9-13-5-3-4-6-14(13)10-23/h3-6H,7-12H2,1-2H3,(H,20,21,26).
What are the key properties of 7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 353.43 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-dihydroisoindol-2-yl)acetyl]-2-(dimethylamino)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136998405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).