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

C14H12N4O4 — CID 135622810

IUPAC(5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESNc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2
InChIInChI=1S/C14H12N4O4/c15-14-17-12-11(13(20)18-14)7(4-10(19)16-12)6-1-2-8-9(3-6)22-5-21-8/h1-3,7H,4-5H2,(H4,15,16,17,18,19,20)/t7-/m1/s1
InChIKeyVGKORTWRSRSTNW-SSDOTTSWSA-N
MW300.27 g/mol
LogP0.55
Rot. Bonds1

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

(5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135622810) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is (5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135622810
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name(5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESNc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2
InChIInChI=1S/C14H12N4O4/c15-14-17-12-11(13(20)18-14)7(4-10(19)16-12)6-1-2-8-9(3-6)22-5-21-8/h1-3,7H,4-5H2,(H4,15,16,17,18,19,20)/t7-/m1/s1
InChIKeyVGKORTWRSRSTNW-SSDOTTSWSA-N
XLogP0.55
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-2-amino-5-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622784
(5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880561
(5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880554
(5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880553
(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
2-amino-5-(3-chloro-4-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 142550473
2-amino-5-[4-[(2-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621321
2-amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
(5R)-2-amino-5-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557390
2-amino-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135511601
2-amino-5-(2,4-dichlorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135472186
2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135511606

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135622810) is (5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is Nc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2.
What is the InChIKey of (5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is VGKORTWRSRSTNW-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H12N4O4/c15-14-17-12-11(13(20)18-14)7(4-10(19)16-12)6-1-2-8-9(3-6)22-5-21-8/h1-3,7H,4-5H2,(H4,15,16,17,18,19,20)/t7-/m1/s1.
What are the key properties of (5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 300.27 g/mol, XLogP of 0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135622810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).