3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate

C26H35N3O4 — CID 118874995

IUPAC3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate
SMILESCC(C)CCC1=C(c2ccccc2C(C)C)NCc2c1c(=O)n(CCCOC=O)c(=O)n2C
InChIInChI=1S/C26H35N3O4/c1-17(2)11-12-21-23-22(15-27-24(21)20-10-7-6-9-19(20)18(3)4)28(5)26(32)29(25(23)31)13-8-14-33-16-30/h6-7,9-10,16-18,27H,8,11-15H2,1-5H3
InChIKeyDUGVVGBSNXYLRV-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.64
Rot. Bonds10

About 3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate

3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate (PubChem CID 118874995) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate.

Molecular Properties

Compound Name3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate
PubChem CID118874995
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate
SMILESCC(C)CCC1=C(c2ccccc2C(C)C)NCc2c1c(=O)n(CCCOC=O)c(=O)n2C
InChIInChI=1S/C26H35N3O4/c1-17(2)11-12-21-23-22(15-27-24(21)20-10-7-6-9-19(20)18(3)4)28(5)26(32)29(25(23)31)13-8-14-33-16-30/h6-7,9-10,16-18,27H,8,11-15H2,1-5H3
InChIKeyDUGVVGBSNXYLRV-UHFFFAOYSA-N
XLogP3.64
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.64
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-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate?
The IUPAC name of 3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate (CID 118874995) is 3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate.
What is the SMILES notation for 3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate?
The canonical SMILES for 3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate is CC(C)CCC1=C(c2ccccc2C(C)C)NCc2c1c(=O)n(CCCOC=O)c(=O)n2C.
What is the InChIKey of 3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate?
The InChIKey is DUGVVGBSNXYLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-17(2)11-12-21-23-22(15-27-24(21)20-10-7-6-9-19(20)18(3)4)28(5)26(32)29(25(23)31)13-8-14-33-16-30/h6-7,9-10,16-18,27H,8,11-15H2,1-5H3.
What are the key properties of 3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate?
3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate has a molecular weight of 453.58 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-(2-propan-2-ylphenyl)-7,8-dihydropyrido[3,4-d]pyrimidin-3-yl]propyl formate is sourced from PubChem (CID 118874995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).