2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

C18H16N2O3 — CID 2839534

IUPAC2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c(C)c1
InChIInChI=1S/C18H16N2O3/c1-9-4-5-12(10(2)6-9)15-13(8-19)17(20)23-14-7-11(3)22-18(21)16(14)15/h4-7,15H,20H2,1-3H3
InChIKeyMLCVPLOGGCTJHV-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.78
Rot. Bonds1

About 2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 2839534) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID2839534
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c(C)c1
InChIInChI=1S/C18H16N2O3/c1-9-4-5-12(10(2)6-9)15-13(8-19)17(20)23-14-7-11(3)22-18(21)16(14)15/h4-7,15H,20H2,1-3H3
InChIKeyMLCVPLOGGCTJHV-UHFFFAOYSA-N
XLogP2.78
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 608896
2-amino-4-(4-bromo-2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 5118416
(4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1022792
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3118462
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839042
(4S)-2-amino-4-(4-ethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 754456
(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 789263
(4S)-2-amino-7-methyl-4-naphthalen-2-yl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 791725
(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1099072
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 906895
2-amino-4-[4-(difluoromethoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3805378

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 2839534) is 2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is Cc1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c(C)c1.
What is the InChIKey of 2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is MLCVPLOGGCTJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-9-4-5-12(10(2)6-9)15-13(8-19)17(20)23-14-7-11(3)22-18(21)16(14)15/h4-7,15H,20H2,1-3H3.
What are the key properties of 2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 308.34 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 2839534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).