N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride

C21H30ClN5OS — CID 50899748

IUPACN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride
SMILESCSc1nc(C)cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)n1.Cl
InChIInChI=1S/C21H29N5OS.ClH/c1-15-6-5-7-19(17(15)3)26-12-10-25(11-13-26)9-8-22-20(27)18-14-16(2)23-21(24-18)28-4;/h5-7,14H,8-13H2,1-4H3,(H,22,27);1H
InChIKeyJXQLUDIGMMJLLB-UHFFFAOYSA-N
MW436.03 g/mol
LogP3.10
Rot. Bonds6

About N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride

N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride (PubChem CID 50899748) has the molecular formula C21H30ClN5OS and a molecular weight of 436.03 g/mol. Its IUPAC name is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride
PubChem CID50899748
Molecular FormulaC21H30ClN5OS
Molecular Weight436.03 g/mol
Exact Mass435.19
IUPAC NameN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride
SMILESCSc1nc(C)cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)n1.Cl
InChIInChI=1S/C21H29N5OS.ClH/c1-15-6-5-7-19(17(15)3)26-12-10-25(11-13-26)9-8-22-20(27)18-14-16(2)23-21(24-18)28-4;/h5-7,14H,8-13H2,1-4H3,(H,22,27);1H
InChIKeyJXQLUDIGMMJLLB-UHFFFAOYSA-N
XLogP3.10
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.03
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide
CID 50899749
2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide
CID 52945539
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202821
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)acetamide
CID 50768130
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-fluorophenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 67495492
N-butan-2-yl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
CID 109321427
4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide
CID 15232475
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride
CID 54576800
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methoxy-2,6-dimethylpyrimidine-4-carboxamide;hydrochloride
CID 52949205
1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
CID 54578320
(3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 94853734
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-phenyl-2-propylimidazole-4-carboxamide
CID 54577015

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride (CID 50899748) is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride is CSc1nc(C)cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)n1.Cl.
What is the InChIKey of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride?
The InChIKey is JXQLUDIGMMJLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS.ClH/c1-15-6-5-7-19(17(15)3)26-12-10-25(11-13-26)9-8-22-20(27)18-14-16(2)23-21(24-18)28-4;/h5-7,14H,8-13H2,1-4H3,(H,22,27);1H.
What are the key properties of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride?
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride has a molecular weight of 436.03 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 50899748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).