(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone

C21H20Cl3N5OS — CID 3770108

IUPAC(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
SMILESCSc1ncc(Cl)c(C(=O)N2CCC(c3nccn3Cc3cc(Cl)ccc3Cl)CC2)n1
InChIInChI=1S/C21H20Cl3N5OS/c1-31-21-26-11-17(24)18(27-21)20(30)28-7-4-13(5-8-28)19-25-6-9-29(19)12-14-10-15(22)2-3-16(14)23/h2-3,6,9-11,13H,4-5,7-8,12H2,1H3
InChIKeyQIGLDMSBRCISEO-UHFFFAOYSA-N
MW496.85 g/mol
LogP5.42
Rot. Bonds5

About (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 3770108) has the molecular formula C21H20Cl3N5OS and a molecular weight of 496.85 g/mol. Its IUPAC name is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
PubChem CID3770108
Molecular FormulaC21H20Cl3N5OS
Molecular Weight496.85 g/mol
Exact Mass495.05
IUPAC Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
SMILESCSc1ncc(Cl)c(C(=O)N2CCC(c3nccn3Cc3cc(Cl)ccc3Cl)CC2)n1
InChIInChI=1S/C21H20Cl3N5OS/c1-31-21-26-11-17(24)18(27-21)20(30)28-7-4-13(5-8-28)19-25-6-9-29(19)12-14-10-15(22)2-3-16(14)23/h2-3,6,9-11,13H,4-5,7-8,12H2,1H3
InChIKeyQIGLDMSBRCISEO-UHFFFAOYSA-N
XLogP5.42
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone (CID 3770108) is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone is CSc1ncc(Cl)c(C(=O)N2CCC(c3nccn3Cc3cc(Cl)ccc3Cl)CC2)n1.
What is the InChIKey of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is QIGLDMSBRCISEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N5OS/c1-31-21-26-11-17(24)18(27-21)20(30)28-7-4-13(5-8-28)19-25-6-9-29(19)12-14-10-15(22)2-3-16(14)23/h2-3,6,9-11,13H,4-5,7-8,12H2,1H3.
What are the key properties of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone?
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 496.85 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3770108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).