5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione

C24H23BrN4O4 — CID 59717007

IUPAC5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCOCCn1c(=O)c2c(Nc3ccc(Br)cc3)n(C)c(=O)c(C)c2n(-c2ccccc2)c1=O
InChIInChI=1S/C24H23BrN4O4/c1-15-20-19(21(27(2)22(15)30)26-17-11-9-16(25)10-12-17)23(31)28(13-14-33-3)24(32)29(20)18-7-5-4-6-8-18/h4-12,26H,13-14H2,1-3H3
InChIKeyHWECEEIQHCOSAR-UHFFFAOYSA-N
MW511.38 g/mol
LogP3.31
Rot. Bonds6

About 5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione

5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 59717007) has the molecular formula C24H23BrN4O4 and a molecular weight of 511.38 g/mol. Its IUPAC name is 5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione
PubChem CID59717007
Molecular FormulaC24H23BrN4O4
Molecular Weight511.38 g/mol
Exact Mass510.09
IUPAC Name5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCOCCn1c(=O)c2c(Nc3ccc(Br)cc3)n(C)c(=O)c(C)c2n(-c2ccccc2)c1=O
InChIInChI=1S/C24H23BrN4O4/c1-15-20-19(21(27(2)22(15)30)26-17-11-9-16(25)10-12-17)23(31)28(13-14-33-3)24(32)29(20)18-7-5-4-6-8-18/h4-12,26H,13-14H2,1-3H3
InChIKeyHWECEEIQHCOSAR-UHFFFAOYSA-N
XLogP3.31
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione (CID 59717007) is 5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione is COCCn1c(=O)c2c(Nc3ccc(Br)cc3)n(C)c(=O)c(C)c2n(-c2ccccc2)c1=O.
What is the InChIKey of 5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The InChIKey is HWECEEIQHCOSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O4/c1-15-20-19(21(27(2)22(15)30)26-17-11-9-16(25)10-12-17)23(31)28(13-14-33-3)24(32)29(20)18-7-5-4-6-8-18/h4-12,26H,13-14H2,1-3H3.
What are the key properties of 5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione?
5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 511.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59717007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).