(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

C15H10N4O4 — CID 41062553

IUPAC(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2nc[nH]c(=O)c2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10N4O4/c16-4-8-11(7-1-2-9-10(3-7)22-6-21-9)12-14(20)18-5-19-15(12)23-13(8)17/h1-3,5,11H,6,17H2,(H,18,19,20)/t11-/m1/s1
InChIKeyQAOLAKRTRAWYIL-LLVKDONJSA-N
MW310.27 g/mol
LogP0.72
Rot. Bonds1

About (5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 41062553) has the molecular formula C15H10N4O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is (5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID41062553
Molecular FormulaC15H10N4O4
Molecular Weight310.27 g/mol
Exact Mass310.07
IUPAC Name(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2nc[nH]c(=O)c2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10N4O4/c16-4-8-11(7-1-2-9-10(3-7)22-6-21-9)12-14(20)18-5-19-15(12)23-13(8)17/h1-3,5,11H,6,17H2,(H,18,19,20)/t11-/m1/s1
InChIKeyQAOLAKRTRAWYIL-LLVKDONJSA-N
XLogP0.72
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062626
(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1203559
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7305624
(5S)-7-amino-4-oxo-5-pyridin-4-yl-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 729848
7-amino-5-(4-ethoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3154975
6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3279852
(5R)-7-amino-5-(3-methoxy-4-propan-2-yloxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1272776
(4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 702326
3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 4632257
(5R)-7-amino-5-(2-chloro-6-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 95861285
12-amino-10-(1,3-benzodioxol-5-yl)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-11-carbonitrile
CID 141358981
2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 5296039

Frequently Asked Questions

What is the IUPAC name of (5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 41062553) is (5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is QAOLAKRTRAWYIL-LLVKDONJSA-N. The full InChI is InChI=1S/C15H10N4O4/c16-4-8-11(7-1-2-9-10(3-7)22-6-21-9)12-14(20)18-5-19-15(12)23-13(8)17/h1-3,5,11H,6,17H2,(H,18,19,20)/t11-/m1/s1.
What are the key properties of (5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 310.27 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 41062553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).