2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

C21H23Cl2N3O4 — CID 18867037

IUPAC2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(Cl)c2Cl)c2c(n(C)c(=O)n(C)c2=O)N1
InChIInChI=1S/C21H23Cl2N3O4/c1-10(2)9-30-20(28)14-11(3)24-18-16(19(27)26(5)21(29)25(18)4)15(14)12-7-6-8-13(22)17(12)23/h6-8,10,15,24H,9H2,1-5H3
InChIKeyBCGCCZYIYUZLQL-UHFFFAOYSA-N
MW452.34 g/mol
LogP3.42
Rot. Bonds4

About 2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 18867037) has the molecular formula C21H23Cl2N3O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID18867037
Molecular FormulaC21H23Cl2N3O4
Molecular Weight452.34 g/mol
Exact Mass451.11
IUPAC Name2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(Cl)c2Cl)c2c(n(C)c(=O)n(C)c2=O)N1
InChIInChI=1S/C21H23Cl2N3O4/c1-10(2)9-30-20(28)14-11(3)24-18-16(19(27)26(5)21(29)25(18)4)15(14)12-7-6-8-13(22)17(12)23/h6-8,10,15,24H,9H2,1-5H3
InChIKeyBCGCCZYIYUZLQL-UHFFFAOYSA-N
XLogP3.42
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 18867037) is 2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccc(Cl)c2Cl)c2c(n(C)c(=O)n(C)c2=O)N1.
What is the InChIKey of 2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BCGCCZYIYUZLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4/c1-10(2)9-30-20(28)14-11(3)24-18-16(19(27)26(5)21(29)25(18)4)15(14)12-7-6-8-13(22)17(12)23/h6-8,10,15,24H,9H2,1-5H3.
What are the key properties of 2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 452.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-(2,3-dichlorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 18867037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).