(5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C16H16N4O6 — CID 135968813

IUPAC(5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1c([C@@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc2c(c1OC)OCO2
InChIInChI=1S/C16H16N4O6/c1-23-11-7(3-8-12(13(11)24-2)26-5-25-8)6-4-9(21)18-14-10(6)15(22)20-16(17)19-14/h3,6H,4-5H2,1-2H3,(H4,17,18,19,20,21,22)/t6-/m0/s1
InChIKeyXOCGAUYHLDSSMC-LURJTMIESA-N
MW360.33 g/mol
LogP0.57
Rot. Bonds3

About (5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135968813) has the molecular formula C16H16N4O6 and a molecular weight of 360.33 g/mol. Its IUPAC name is (5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135968813
Molecular FormulaC16H16N4O6
Molecular Weight360.33 g/mol
Exact Mass360.11
IUPAC Name(5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1c([C@@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc2c(c1OC)OCO2
InChIInChI=1S/C16H16N4O6/c1-23-11-7(3-8-12(13(11)24-2)26-5-25-8)6-4-9(21)18-14-10(6)15(22)20-16(17)19-14/h3,6H,4-5H2,1-2H3,(H4,17,18,19,20,21,22)/t6-/m0/s1
InChIKeyXOCGAUYHLDSSMC-LURJTMIESA-N
XLogP0.57
TPSA137.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42648097
(5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622810
(7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51688740
(5S)-2-amino-5-(2,4-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557373
2-amino-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135511601
(4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 51688966
(5R)-2-amino-5-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557390
2-amino-5-(2,4-dichlorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135472186
7-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 169419561
2-amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
2-amino-5-(3-chloro-4-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 142550473
(5R)-2-amino-5-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622784

Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135968813) is (5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is COc1c([C@@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc2c(c1OC)OCO2.
What is the InChIKey of (5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is XOCGAUYHLDSSMC-LURJTMIESA-N. The full InChI is InChI=1S/C16H16N4O6/c1-23-11-7(3-8-12(13(11)24-2)26-5-25-8)6-4-9(21)18-14-10(6)15(22)20-16(17)19-14/h3,6H,4-5H2,1-2H3,(H4,17,18,19,20,21,22)/t6-/m0/s1.
What are the key properties of (5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 360.33 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135968813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).