3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione

C17H21ClN4O2 — CID 3235600

IUPAC3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione
SMILESCCN1CCN(c2cc(=O)n(-c3cc(Cl)ccc3C)c(=O)[nH]2)CC1
InChIInChI=1S/C17H21ClN4O2/c1-3-20-6-8-21(9-7-20)15-11-16(23)22(17(24)19-15)14-10-13(18)5-4-12(14)2/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,24)
InChIKeyZLOVAKZKQCIDSC-UHFFFAOYSA-N
MW348.83 g/mol
LogP1.63
Rot. Bonds3

About 3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione

3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione (PubChem CID 3235600) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione
PubChem CID3235600
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione
SMILESCCN1CCN(c2cc(=O)n(-c3cc(Cl)ccc3C)c(=O)[nH]2)CC1
InChIInChI=1S/C17H21ClN4O2/c1-3-20-6-8-21(9-7-20)15-11-16(23)22(17(24)19-15)14-10-13(18)5-4-12(14)2/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,24)
InChIKeyZLOVAKZKQCIDSC-UHFFFAOYSA-N
XLogP1.63
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

SR1848
CID 3238389
(R)-1-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)urea
CID 9980155
N-(2-(3-((2S,5R)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)acetamide
CID 10003548
N-(2-(3-((2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)acetamide
CID 10456104
N-[5-Chloro-2-[(1E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-3-oxo-1-propen-1-YL]phenyl]-acetamide
CID 11743399
6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
CID 156905881
2-[[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 2469805
N-[(4-chlorophenyl)methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 6466542
5-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl}-6-methylpyrimidine-2,4(1H,3H)-dione
CID 3241849
3-{2-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]ethyl}-1-(4-chlorophenyl)urea
CID 15989688
6-amino-3-benzyl-1-(4-chlorophenyl)-2,4(1H,3H)-pyrimidinedione
CID 2823053
4-[(4-chlorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 6465286

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione (CID 3235600) is 3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione is CCN1CCN(c2cc(=O)n(-c3cc(Cl)ccc3C)c(=O)[nH]2)CC1.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is ZLOVAKZKQCIDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-3-20-6-8-21(9-7-20)15-11-16(23)22(17(24)19-15)14-10-13(18)5-4-12(14)2/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,24).
What are the key properties of 3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione?
3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 348.83 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3235600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).