3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

C26H31N5O3 — CID 11712332

IUPAC3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCN3CCN(C(=O)c4ccccc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C26H31N5O3/c1-3-20-17-22(10-9-19(20)2)27-23-18-24(32)31(26(34)28-23)16-13-29-11-14-30(15-12-29)25(33)21-7-5-4-6-8-21/h4-10,17-18,27H,3,11-16H2,1-2H3,(H,28,34)
InChIKeyYLTNZSAWERXYOE-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.61
Rot. Bonds7

About 3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (PubChem CID 11712332) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
PubChem CID11712332
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCN3CCN(C(=O)c4ccccc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C26H31N5O3/c1-3-20-17-22(10-9-19(20)2)27-23-18-24(32)31(26(34)28-23)16-13-29-11-14-30(15-12-29)25(33)21-7-5-4-6-8-21/h4-10,17-18,27H,3,11-16H2,1-2H3,(H,28,34)
InChIKeyYLTNZSAWERXYOE-UHFFFAOYSA-N
XLogP2.61
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione 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 3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (CID 11712332) is 3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCN3CCN(C(=O)c4ccccc4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The InChIKey is YLTNZSAWERXYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-3-20-17-22(10-9-19(20)2)27-23-18-24(32)31(26(34)28-23)16-13-29-11-14-30(15-12-29)25(33)21-7-5-4-6-8-21/h4-10,17-18,27H,3,11-16H2,1-2H3,(H,28,34).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione has a molecular weight of 461.57 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)ethyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11712332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).