6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

C19H23ClN4O4 — CID 93070873

IUPAC6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1
InChIInChI=1S/C19H23ClN4O4/c1-13(28-15-6-4-5-14(20)11-15)18(26)24-9-7-23(8-10-24)16-12-17(25)22(3)19(27)21(16)2/h4-6,11-13H,7-10H2,1-3H3/t13-/m0/s1
InChIKeyJJGUCNQLVHBIBC-ZDUSSCGKSA-N
MW406.87 g/mol
LogP0.85
Rot. Bonds4

About 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 93070873) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID93070873
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Name6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1
InChIInChI=1S/C19H23ClN4O4/c1-13(28-15-6-4-5-14(20)11-15)18(26)24-9-7-23(8-10-24)16-12-17(25)22(3)19(27)21(16)2/h4-6,11-13H,7-10H2,1-3H3/t13-/m0/s1
InChIKeyJJGUCNQLVHBIBC-ZDUSSCGKSA-N
XLogP0.85
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 93072507
6-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53001261
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
2-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43391609
2-(3-chlorophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 43001973
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
2-(3-chlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 112765505
(2S)-2-(3-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1290925
6-[4-[3-(3-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 10385868
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 25364187

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 93070873) is 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1.
What is the InChIKey of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is JJGUCNQLVHBIBC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c1-13(28-15-6-4-5-14(20)11-15)18(26)24-9-7-23(8-10-24)16-12-17(25)22(3)19(27)21(16)2/h4-6,11-13H,7-10H2,1-3H3/t13-/m0/s1.
What are the key properties of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 406.87 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 93070873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).