N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide

C17H14N4O5 — CID 171353361

IUPACN-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide
SMILESCOc1ccc(C2C(C#N)=C(NC(C)=O)Oc3[nH]c(=O)[nH]c(=O)c32)cc1
InChIInChI=1S/C17H14N4O5/c1-8(22)19-15-11(7-18)12(9-3-5-10(25-2)6-4-9)13-14(23)20-17(24)21-16(13)26-15/h3-6,12H,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyCOZSTRIWQMPOQL-UHFFFAOYSA-N
MW354.32 g/mol
LogP0.47
Rot. Bonds3

About N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide

N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide (PubChem CID 171353361) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide.

Molecular Properties

Compound NameN-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide
PubChem CID171353361
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC NameN-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide
SMILESCOc1ccc(C2C(C#N)=C(NC(C)=O)Oc3[nH]c(=O)[nH]c(=O)c32)cc1
InChIInChI=1S/C17H14N4O5/c1-8(22)19-15-11(7-18)12(9-3-5-10(25-2)6-4-9)13-14(23)20-17(24)21-16(13)26-15/h3-6,12H,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyCOZSTRIWQMPOQL-UHFFFAOYSA-N
XLogP0.47
TPSA137.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide?
The IUPAC name of N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide (CID 171353361) is N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide.
What is the SMILES notation for N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide?
The canonical SMILES for N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide is COc1ccc(C2C(C#N)=C(NC(C)=O)Oc3[nH]c(=O)[nH]c(=O)c32)cc1.
What is the InChIKey of N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide?
The InChIKey is COZSTRIWQMPOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c1-8(22)19-15-11(7-18)12(9-3-5-10(25-2)6-4-9)13-14(23)20-17(24)21-16(13)26-15/h3-6,12H,1-2H3,(H,19,22)(H2,20,21,23,24).
What are the key properties of N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide?
N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide has a molecular weight of 354.32 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-5-(4-methoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl]acetamide is sourced from PubChem (CID 171353361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).