7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

C17H16N4O4 — CID 656373

IUPAC7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1OC
InChIInChI=1S/C17H16N4O4/c1-3-24-11-5-4-9(6-12(11)23-2)13-10(7-18)15(19)25-17-14(13)16(22)20-8-21-17/h4-6,8,13H,3,19H2,1-2H3,(H,20,21,22)
InChIKeyIPGRMIBAUCIMNX-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.40
Rot. Bonds4

About 7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 656373) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID656373
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1OC
InChIInChI=1S/C17H16N4O4/c1-3-24-11-5-4-9(6-12(11)23-2)13-10(7-18)15(19)25-17-14(13)16(22)20-8-21-17/h4-6,8,13H,3,19H2,1-2H3,(H,20,21,22)
InChIKeyIPGRMIBAUCIMNX-UHFFFAOYSA-N
XLogP1.40
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 656373) is 7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is CCOc1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1OC.
What is the InChIKey of 7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is IPGRMIBAUCIMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-3-24-11-5-4-9(6-12(11)23-2)13-10(7-18)15(19)25-17-14(13)16(22)20-8-21-17/h4-6,8,13H,3,19H2,1-2H3,(H,20,21,22).
What are the key properties of 7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 340.34 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 656373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).