2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide

C31H34N6O3 — CID 10482373

IUPAC2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide
SMILESCn1c(=O)cc(N)n(-c2ccc(CCN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2C(N)=O)c1=O
InChIInChI=1S/C31H34N6O3/c1-34-28(38)21-27(32)37(31(34)40)26-13-12-22(20-25(26)30(33)39)14-15-35-16-18-36(19-17-35)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,20-21,29H,14-19,32H2,1H3,(H2,33,39)
InChIKeyIHKBPINQFWCNFM-UHFFFAOYSA-N
MW538.65 g/mol
LogP2.17
Rot. Bonds8

About 2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide

2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide (PubChem CID 10482373) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide
PubChem CID10482373
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide
SMILESCn1c(=O)cc(N)n(-c2ccc(CCN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2C(N)=O)c1=O
InChIInChI=1S/C31H34N6O3/c1-34-28(38)21-27(32)37(31(34)40)26-13-12-22(20-25(26)30(33)39)14-15-35-16-18-36(19-17-35)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,20-21,29H,14-19,32H2,1H3,(H2,33,39)
InChIKeyIHKBPINQFWCNFM-UHFFFAOYSA-N
XLogP2.17
TPSA119.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide (CID 10482373) is 2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide is Cn1c(=O)cc(N)n(-c2ccc(CCN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2C(N)=O)c1=O.
What is the InChIKey of 2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is IHKBPINQFWCNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-34-28(38)21-27(32)37(31(34)40)26-13-12-22(20-25(26)30(33)39)14-15-35-16-18-36(19-17-35)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,20-21,29H,14-19,32H2,1H3,(H2,33,39).
What are the key properties of 2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide?
2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 538.65 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3-methyl-2,4-dioxopyrimidin-1-yl)-5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 10482373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).