[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C27H30N6O5 — CID 24980300

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C27H30N6O5/c1-5-11-32-17(2)12-20(18(32)3)13-21(14-28)26(36)38-16-22(34)31(4)23-24(29)33(27(37)30-25(23)35)15-19-9-7-6-8-10-19/h6-10,12-13H,5,11,15-16,29H2,1-4H3,(H,30,35,37)/b21-13+
InChIKeyKDWUDEGILQGLJA-FYJGNVAPSA-N
MW518.57 g/mol
LogP2.11
Rot. Bonds9

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 24980300) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID24980300
Molecular FormulaC27H30N6O5
Molecular Weight518.57 g/mol
Exact Mass518.23
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C27H30N6O5/c1-5-11-32-17(2)12-20(18(32)3)13-21(14-28)26(36)38-16-22(34)31(4)23-24(29)33(27(37)30-25(23)35)15-19-9-7-6-8-10-19/h6-10,12-13H,5,11,15-16,29H2,1-4H3,(H,30,35,37)/b21-13+
InChIKeyKDWUDEGILQGLJA-FYJGNVAPSA-N
XLogP2.11
TPSA156.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate 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-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 24980300) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is KDWUDEGILQGLJA-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-5-11-32-17(2)12-20(18(32)3)13-21(14-28)26(36)38-16-22(34)31(4)23-24(29)33(27(37)30-25(23)35)15-19-9-7-6-8-10-19/h6-10,12-13H,5,11,15-16,29H2,1-4H3,(H,30,35,37)/b21-13+.
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 518.57 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 24980300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).