7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

C16H14N4O5 — CID 5132532

IUPAC7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C16H14N4O5/c1-23-9-4-3-7(5-10(9)24-2)11-8(6-17)13(18)25-15-12(11)14(21)19-16(22)20-15/h3-5,11H,18H2,1-2H3,(H2,19,20,21,22)
InChIKeyQGXNUGHUBLXPPH-UHFFFAOYSA-N
MW342.31 g/mol
LogP0.30
Rot. Bonds3

About 7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 5132532) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is 7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID5132532
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Name7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C16H14N4O5/c1-23-9-4-3-7(5-10(9)24-2)11-8(6-17)13(18)25-15-12(11)14(21)19-16(22)20-15/h3-5,11H,18H2,1-2H3,(H2,19,20,21,22)
InChIKeyQGXNUGHUBLXPPH-UHFFFAOYSA-N
XLogP0.30
TPSA143.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-5-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 135511602
2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3651160
Ammonium 5-(benzo[d][1,3]dioxol-5-ylmethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
CID 16745844
7-Amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 656373
5-(3,4-dimethoxyphenyl)-1,3,8,8-tetramethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 4888956
2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2737667
2-Amino-5-(4-methoxy-3-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505634
2-Amino-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505639
2-Amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
2-Amino-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505646
2-Amino-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 142550465
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4318024

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 5132532) is 7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1OC.
What is the InChIKey of 7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is QGXNUGHUBLXPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5/c1-23-9-4-3-7(5-10(9)24-2)11-8(6-17)13(18)25-15-12(11)14(21)19-16(22)20-15/h3-5,11H,18H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 342.31 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 5132532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).