3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate

C28H28ClN3O4 — CID 118875886

IUPAC3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate
SMILESCC(C)c1ccccc1-c1cnc2c(c1Cc1ccc(Cl)cc1)c(=O)n(CCCOC=O)c(=O)n2C
InChIInChI=1S/C28H28ClN3O4/c1-18(2)21-7-4-5-8-22(21)24-16-30-26-25(23(24)15-19-9-11-20(29)12-10-19)27(34)32(28(35)31(26)3)13-6-14-36-17-33/h4-5,7-12,16-18H,6,13-15H2,1-3H3
InChIKeyBMDBHZUNUAPVJP-UHFFFAOYSA-N
MW506.00 g/mol
LogP4.69
Rot. Bonds9

About 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate

3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate (PubChem CID 118875886) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate
PubChem CID118875886
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate
SMILESCC(C)c1ccccc1-c1cnc2c(c1Cc1ccc(Cl)cc1)c(=O)n(CCCOC=O)c(=O)n2C
InChIInChI=1S/C28H28ClN3O4/c1-18(2)21-7-4-5-8-22(21)24-16-30-26-25(23(24)15-19-9-11-20(29)12-10-19)27(34)32(28(35)31(26)3)13-6-14-36-17-33/h4-5,7-12,16-18H,6,13-15H2,1-3H3
InChIKeyBMDBHZUNUAPVJP-UHFFFAOYSA-N
XLogP4.69
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 54.69
H-Bond Donors ≤ 50
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-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate (CID 118875886) is 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate is CC(C)c1ccccc1-c1cnc2c(c1Cc1ccc(Cl)cc1)c(=O)n(CCCOC=O)c(=O)n2C.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The InChIKey is BMDBHZUNUAPVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-18(2)21-7-4-5-8-22(21)24-16-30-26-25(23(24)15-19-9-11-20(29)12-10-19)27(34)32(28(35)31(26)3)13-6-14-36-17-33/h4-5,7-12,16-18H,6,13-15H2,1-3H3.
What are the key properties of 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate has a molecular weight of 506.00 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate is sourced from PubChem (CID 118875886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).