7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

C20H20N6O3 — CID 3517183

IUPAC7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCN(CCC#N)c1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H20N6O3/c1-24(10-4-9-21)13-7-5-12(6-8-13)15-14(11-22)17(23)29-19-16(15)18(27)25(2)20(28)26(19)3/h5-8,15H,4,10,23H2,1-3H3
InChIKeyONFGGQIWIRBFRI-UHFFFAOYSA-N
MW392.42 g/mol
LogP0.65
Rot. Bonds4

About 7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 3517183) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID3517183
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCN(CCC#N)c1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H20N6O3/c1-24(10-4-9-21)13-7-5-12(6-8-13)15-14(11-22)17(23)29-19-16(15)18(27)25(2)20(28)26(19)3/h5-8,15H,4,10,23H2,1-3H3
InChIKeyONFGGQIWIRBFRI-UHFFFAOYSA-N
XLogP0.65
TPSA130.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 616306
(5S)-7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 684501
7-amino-1,3-dimethyl-2,4-dioxo-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 2815157
7-amino-5-(2,6-dichlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 4625785
(5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 827631
7-amino-5-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 139241869
(5R)-7-amino-1,3-dimethyl-2,4-dioxo-5-[5-[(1S,2S)-2-phenylcyclopropyl]furan-2-yl]-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 51860514
(4R)-2-amino-4-(3,4-dimethylphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 28612171
2-amino-6-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3773637
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23475586
(4R)-2-amino-4-(4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 28611120
2-amino-4-(4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 14168965

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (CID 3517183) is 7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is CN(CCC#N)c1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is ONFGGQIWIRBFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-24(10-4-9-21)13-7-5-12(6-8-13)15-14(11-22)17(23)29-19-16(15)18(27)25(2)20(28)26(19)3/h5-8,15H,4,10,23H2,1-3H3.
What are the key properties of 7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 392.42 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 3517183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).