3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate

C27H27N3O5 — CID 118900403

IUPAC3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate
SMILESCC(C)c1cccc(Oc2cnc3[nH]c(=O)n(CCCOC=O)c(=O)c3c2Cc2ccccc2)c1
InChIInChI=1S/C27H27N3O5/c1-18(2)20-10-6-11-21(15-20)35-23-16-28-25-24(22(23)14-19-8-4-3-5-9-19)26(32)30(27(33)29-25)12-7-13-34-17-31/h3-6,8-11,15-18H,7,12-14H2,1-2H3,(H,28,29,33)
InChIKeyZZPGHGVHGLBHQW-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.15
Rot. Bonds10

About 3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate

3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate (PubChem CID 118900403) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate.

Molecular Properties

Compound Name3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate
PubChem CID118900403
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate
SMILESCC(C)c1cccc(Oc2cnc3[nH]c(=O)n(CCCOC=O)c(=O)c3c2Cc2ccccc2)c1
InChIInChI=1S/C27H27N3O5/c1-18(2)20-10-6-11-21(15-20)35-23-16-28-25-24(22(23)14-19-8-4-3-5-9-19)26(32)30(27(33)29-25)12-7-13-34-17-31/h3-6,8-11,15-18H,7,12-14H2,1-2H3,(H,28,29,33)
InChIKeyZZPGHGVHGLBHQW-UHFFFAOYSA-N
XLogP4.15
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The IUPAC name of 3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate (CID 118900403) is 3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate.
What is the SMILES notation for 3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The canonical SMILES for 3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate is CC(C)c1cccc(Oc2cnc3[nH]c(=O)n(CCCOC=O)c(=O)c3c2Cc2ccccc2)c1.
What is the InChIKey of 3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The InChIKey is ZZPGHGVHGLBHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-18(2)20-10-6-11-21(15-20)35-23-16-28-25-24(22(23)14-19-8-4-3-5-9-19)26(32)30(27(33)29-25)12-7-13-34-17-31/h3-6,8-11,15-18H,7,12-14H2,1-2H3,(H,28,29,33).
What are the key properties of 3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate has a molecular weight of 473.53 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate is sourced from PubChem (CID 118900403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).