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

C16H16N4O3 — CID 3964155

IUPAC5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3nc(C)[nH]c32)c(OC)c1
InChIInChI=1S/C16H16N4O3/c1-8-19-14-13(11(7-17)15(18)23-16(14)20-8)10-5-4-9(21-2)6-12(10)22-3/h4-6,13H,18H2,1-3H3,(H,19,20)
InChIKeyIEILEVXUOJJZJM-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.95
Rot. Bonds3

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

5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile (PubChem CID 3964155) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile.

Molecular Properties

Compound Name5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
PubChem CID3964155
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3nc(C)[nH]c32)c(OC)c1
InChIInChI=1S/C16H16N4O3/c1-8-19-14-13(11(7-17)15(18)23-16(14)20-8)10-5-4-9(21-2)6-12(10)22-3/h4-6,13H,18H2,1-3H3,(H,19,20)
InChIKeyIEILEVXUOJJZJM-UHFFFAOYSA-N
XLogP1.95
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-4-(2,4-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2832260
(4S)-6-amino-4-(2,4-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112102
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
5-amino-7-(4-hydroxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 4030406
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3139843
(7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 839956
6-amino-4-(2,4-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4679436
methyl 6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 3773376
(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679267
6-amino-4-(2,4-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3779676
(4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile
CID 1023306
(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212680

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile?
The IUPAC name of 5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile (CID 3964155) is 5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile.
What is the SMILES notation for 5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile?
The canonical SMILES for 5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3nc(C)[nH]c32)c(OC)c1.
What is the InChIKey of 5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile?
The InChIKey is IEILEVXUOJJZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-8-19-14-13(11(7-17)15(18)23-16(14)20-8)10-5-4-9(21-2)6-12(10)22-3/h4-6,13H,18H2,1-3H3,(H,19,20).
What are the key properties of 5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile?
5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile has a molecular weight of 312.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(2,4-dimethoxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile is sourced from PubChem (CID 3964155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).