2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine

C16H19ClN4S — CID 25251903

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2ccnc(SCc3ccccc3Cl)n2)CC1
InChIInChI=1S/C16H19ClN4S/c1-20-8-10-21(11-9-20)15-6-7-18-16(19-15)22-12-13-4-2-3-5-14(13)17/h2-7H,8-12H2,1H3
InChIKeyAZDMGWISCRVLCK-UHFFFAOYSA-N
MW334.88 g/mol
LogP3.17
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine

2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 25251903) has the molecular formula C16H19ClN4S and a molecular weight of 334.88 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID25251903
Molecular FormulaC16H19ClN4S
Molecular Weight334.88 g/mol
Exact Mass334.10
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2ccnc(SCc3ccccc3Cl)n2)CC1
InChIInChI=1S/C16H19ClN4S/c1-20-8-10-21(11-9-20)15-6-7-18-16(19-15)22-12-13-4-2-3-5-14(13)17/h2-7H,8-12H2,1H3
InChIKeyAZDMGWISCRVLCK-UHFFFAOYSA-N
XLogP3.17
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.88
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 2838383
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
CID 118190214
N-(2,6-Dichlorobenzyl)-N-methyl-1-(2-methylthiopyrimidin-4-yl)piperidin-4-amine
CID 118190335
2-[4-(2-Chlorobenzyl)-1-piperazinyl]pyrimidine
CID 750733
2-{[(2-Chlorophenyl)methyl]sulfanyl}pyrimidine
CID 894244
(2,6-Dichloro-benzyl)-[3-(pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 17123330
2-[4-(2,6-Dichlorobenzyl)-1-piperazinyl]pyrimidine
CID 782784
2-[(4-Chlorobenzyl)thio]pyrimidine
CID 893822
N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
CID 118190205
N-[(2-chlorophenyl)methyl]-N-methyl-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-amine
CID 118190206
5-(2-Chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine
CID 3234073
(2-Chloro-6-fluoro-benzyl)-[3-(pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 17123331

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine (CID 25251903) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine is CN1CCN(c2ccnc(SCc3ccccc3Cl)n2)CC1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is AZDMGWISCRVLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4S/c1-20-8-10-21(11-9-20)15-6-7-18-16(19-15)22-12-13-4-2-3-5-14(13)17/h2-7H,8-12H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine?
2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 334.88 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 25251903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).