6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

C22H32ClN5O2 — CID 19011761

IUPAC6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCCN(CCCN1CCN(c2cc(=O)n(C)c(=O)n2C)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H32ClN5O2/c1-4-10-27(19-8-6-18(23)7-9-19)12-5-11-26-13-15-28(16-14-26)20-17-21(29)25(3)22(30)24(20)2/h6-9,17H,4-5,10-16H2,1-3H3
InChIKeyCOLWRCWBRXNXOI-UHFFFAOYSA-N
MW433.98 g/mol
LogP2.17
Rot. Bonds8

About 6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 19011761) has the molecular formula C22H32ClN5O2 and a molecular weight of 433.98 g/mol. Its IUPAC name is 6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID19011761
Molecular FormulaC22H32ClN5O2
Molecular Weight433.98 g/mol
Exact Mass433.22
IUPAC Name6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCCN(CCCN1CCN(c2cc(=O)n(C)c(=O)n2C)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H32ClN5O2/c1-4-10-27(19-8-6-18(23)7-9-19)12-5-11-26-13-15-28(16-14-26)20-17-21(29)25(3)22(30)24(20)2/h6-9,17H,4-5,10-16H2,1-3H3
InChIKeyCOLWRCWBRXNXOI-UHFFFAOYSA-N
XLogP2.17
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 19011761) is 6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is CCCN(CCCN1CCN(c2cc(=O)n(C)c(=O)n2C)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is COLWRCWBRXNXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN5O2/c1-4-10-27(19-8-6-18(23)7-9-19)12-5-11-26-13-15-28(16-14-26)20-17-21(29)25(3)22(30)24(20)2/h6-9,17H,4-5,10-16H2,1-3H3.
What are the key properties of 6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 433.98 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 19011761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).