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

C17H16N4O3 — CID 3601849

IUPAC7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCC(C)c1ccc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1
InChIInChI=1S/C17H16N4O3/c1-8(2)9-3-5-10(6-4-9)12-11(7-18)14(19)24-16-13(12)15(22)20-17(23)21-16/h3-6,8,12H,19H2,1-2H3,(H2,20,21,22,23)
InChIKeyBJUYLXSJJZDLJL-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.40
Rot. Bonds2

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

7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 3601849) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID3601849
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCC(C)c1ccc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1
InChIInChI=1S/C17H16N4O3/c1-8(2)9-3-5-10(6-4-9)12-11(7-18)14(19)24-16-13(12)15(22)20-17(23)21-16/h3-6,8,12H,19H2,1-2H3,(H2,20,21,22,23)
InChIKeyBJUYLXSJJZDLJL-UHFFFAOYSA-N
XLogP1.40
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 3601849) is 7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is CC(C)c1ccc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1.
What is the InChIKey of 7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is BJUYLXSJJZDLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-8(2)9-3-5-10(6-4-9)12-11(7-18)14(19)24-16-13(12)15(22)20-17(23)21-16/h3-6,8,12H,19H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 324.34 g/mol, XLogP of 1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,4-dioxo-5-(4-propan-2-ylphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 3601849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).