6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione

C26H31N5O3 — CID 2091532

IUPAC6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CN2CCN(Cc3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H31N5O3/c1-2-30-25(33)23(24(27)31(26(30)34)18-21-11-7-4-8-12-21)22(32)19-29-15-13-28(14-16-29)17-20-9-5-3-6-10-20/h3-12H,2,13-19,27H2,1H3
InChIKeyAOMJMKYFUHTLQW-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.66
Rot. Bonds8

About 6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione (PubChem CID 2091532) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
PubChem CID2091532
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CN2CCN(Cc3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H31N5O3/c1-2-30-25(33)23(24(27)31(26(30)34)18-21-11-7-4-8-12-21)22(32)19-29-15-13-28(14-16-29)17-20-9-5-3-6-10-20/h3-12H,2,13-19,27H2,1H3
InChIKeyAOMJMKYFUHTLQW-UHFFFAOYSA-N
XLogP1.66
TPSA93.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-1-benzyl-3-ethyl-5-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione
CID 2086357
6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2-dimethylpropyl)formamide
CID 169167959
6-amino-1-benzyl-3-ethyl-5-[2-[(2R)-2-methylpiperidin-1-yl]acetyl]pyrimidine-2,4-dione
CID 2105210
6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
6-amino-1-benzyl-5-[2-(benzylamino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 169167925
6-amino-1-benzyl-3-ethyl-5-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrimidine-2,4-dione
CID 55412268
6-amino-1-benzyl-5-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]-3-methylpyrimidine-2,4-dione
CID 2088446
6-amino-1-benzyl-3-ethyl-5-[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]pyrimidine-2,4-dione
CID 26006311
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium
CID 9265608
6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione
CID 8931097
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 2684384

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione (CID 2091532) is 6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CN2CCN(Cc3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione?
The InChIKey is AOMJMKYFUHTLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-2-30-25(33)23(24(27)31(26(30)34)18-21-11-7-4-8-12-21)22(32)19-29-15-13-28(14-16-29)17-20-9-5-3-6-10-20/h3-12H,2,13-19,27H2,1H3.
What are the key properties of 6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione has a molecular weight of 461.57 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 2091532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).