(4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate

C22H25N3O4 — CID 55536539

IUPAC(4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCn1c(=O)[nH]c(=O)c2cc(C(=O)Oc3ccc(C(C)(C)C)cc3C)cnc21
InChIInChI=1S/C22H25N3O4/c1-6-9-25-18-16(19(26)24-21(25)28)11-14(12-23-18)20(27)29-17-8-7-15(10-13(17)2)22(3,4)5/h7-8,10-12H,6,9H2,1-5H3,(H,24,26,28)
InChIKeyFKJLOHCSNARSSY-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.32
Rot. Bonds4

About (4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate

(4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55536539) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID55536539
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCn1c(=O)[nH]c(=O)c2cc(C(=O)Oc3ccc(C(C)(C)C)cc3C)cnc21
InChIInChI=1S/C22H25N3O4/c1-6-9-25-18-16(19(26)24-21(25)28)11-14(12-23-18)20(27)29-17-8-7-15(10-13(17)2)22(3,4)5/h7-8,10-12H,6,9H2,1-5H3,(H,24,26,28)
InChIKeyFKJLOHCSNARSSY-UHFFFAOYSA-N
XLogP3.32
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-1-methyl-5h-chromeno[3,4-c]pyridin-5-one
CID 780919
3-Benzyl-1-methyl-6-(phenoxymethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 44371475
3-[(4-methoxyphenyl)methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 22449821
ethyl 2-{3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-1-yl}acetate
CID 20879748
2-(4-methoxyphenyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-4-one
CID 53550662
2-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 122182441
2-(4-phenylmethoxyphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 122182443
6-(ethylcarbamoylamino)-N-(4-methyl-2-oxochromen-7-yl)pyridine-3-carboxamide
CID 122197325
3-Benzyl-6-(4-ethoxyphenyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 44370821
3-Benzyl-5-(4-ethoxyphenyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 44371253
N-(3,4-dihydro-2H-chromen-4-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 24230524
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 71624477

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate (CID 55536539) is (4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate is CCCn1c(=O)[nH]c(=O)c2cc(C(=O)Oc3ccc(C(C)(C)C)cc3C)cnc21.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FKJLOHCSNARSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-6-9-25-18-16(19(26)24-21(25)28)11-14(12-23-18)20(27)29-17-8-7-15(10-13(17)2)22(3,4)5/h7-8,10-12H,6,9H2,1-5H3,(H,24,26,28).
What are the key properties of (4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate?
(4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55536539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).