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

C23H31ClN4O4 — CID 93072507

IUPAC6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCC(C)n1c(N2CCN(C(=O)[C@H](C)Oc3cccc(Cl)c3)CC2)cc(=O)n(C(C)C)c1=O
InChIInChI=1S/C23H31ClN4O4/c1-15(2)27-20(14-21(29)28(16(3)4)23(27)31)25-9-11-26(12-10-25)22(30)17(5)32-19-8-6-7-18(24)13-19/h6-8,13-17H,9-12H2,1-5H3/t17-/m0/s1
InChIKeyGROZFUPVZTVJIT-KRWDZBQOSA-N
MW462.98 g/mol
LogP2.94
Rot. Bonds6

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

6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (PubChem CID 93072507) has the molecular formula C23H31ClN4O4 and a molecular weight of 462.98 g/mol. Its IUPAC name is 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
PubChem CID93072507
Molecular FormulaC23H31ClN4O4
Molecular Weight462.98 g/mol
Exact Mass462.20
IUPAC Name6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCC(C)n1c(N2CCN(C(=O)[C@H](C)Oc3cccc(Cl)c3)CC2)cc(=O)n(C(C)C)c1=O
InChIInChI=1S/C23H31ClN4O4/c1-15(2)27-20(14-21(29)28(16(3)4)23(27)31)25-9-11-26(12-10-25)22(30)17(5)32-19-8-6-7-18(24)13-19/h6-8,13-17H,9-12H2,1-5H3/t17-/m0/s1
InChIKeyGROZFUPVZTVJIT-KRWDZBQOSA-N
XLogP2.94
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53001261
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 93070873
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
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
2-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43391609
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
(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 7405258

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (CID 93072507) is 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is CC(C)n1c(N2CCN(C(=O)[C@H](C)Oc3cccc(Cl)c3)CC2)cc(=O)n(C(C)C)c1=O.
What is the InChIKey of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The InChIKey is GROZFUPVZTVJIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31ClN4O4/c1-15(2)27-20(14-21(29)28(16(3)4)23(27)31)25-9-11-26(12-10-25)22(30)17(5)32-19-8-6-7-18(24)13-19/h6-8,13-17H,9-12H2,1-5H3/t17-/m0/s1.
What are the key properties of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione has a molecular weight of 462.98 g/mol, XLogP of 2.94, 6 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-di(propan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 93072507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).