[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate

C27H26N4O5 — CID 2098087

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O
InChIInChI=1S/C27H26N4O5/c1-16(2)14-31-24(28)23(25(33)30(3)27(31)35)22(32)15-36-26(34)19-13-21(17-9-5-4-6-10-17)29-20-12-8-7-11-18(19)20/h4-13,16H,14-15,28H2,1-3H3
InChIKeyCOAYRPMKQRCDKE-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.04
Rot. Bonds7

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate (PubChem CID 2098087) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
PubChem CID2098087
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O
InChIInChI=1S/C27H26N4O5/c1-16(2)14-31-24(28)23(25(33)30(3)27(31)35)22(32)15-36-26(34)19-13-21(17-9-5-4-6-10-17)29-20-12-8-7-11-18(19)20/h4-13,16H,14-15,28H2,1-3H3
InChIKeyCOAYRPMKQRCDKE-UHFFFAOYSA-N
XLogP3.04
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate (CID 2098087) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The InChIKey is COAYRPMKQRCDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-16(2)14-31-24(28)23(25(33)30(3)27(31)35)22(32)15-36-26(34)19-13-21(17-9-5-4-6-10-17)29-20-12-8-7-11-18(19)20/h4-13,16H,14-15,28H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate has a molecular weight of 486.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 2098087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).