2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine

C21H24N6OS — CID 145171415

IUPAC2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1ccc(SN2CCN(c3nc(C)cc(Nc4ccncc4)n3)CC2)cc1
InChIInChI=1S/C21H24N6OS/c1-16-15-20(24-17-7-9-22-10-8-17)25-21(23-16)26-11-13-27(14-12-26)29-19-5-3-18(28-2)4-6-19/h3-10,15H,11-14H2,1-2H3,(H,22,23,24,25)
InChIKeyQEBKGNRIRMHBPX-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.76
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine

2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 145171415) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID145171415
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1ccc(SN2CCN(c3nc(C)cc(Nc4ccncc4)n3)CC2)cc1
InChIInChI=1S/C21H24N6OS/c1-16-15-20(24-17-7-9-22-10-8-17)25-21(23-16)26-11-13-27(14-12-26)29-19-5-3-18(28-2)4-6-19/h3-10,15H,11-14H2,1-2H3,(H,22,23,24,25)
InChIKeyQEBKGNRIRMHBPX-UHFFFAOYSA-N
XLogP3.76
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-3-ylpyrimidin-4-amine
CID 145171477
N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine
CID 138647119
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine
CID 145171389
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112923552
5-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121032103
cyclohexyl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477448
(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666
furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346635
2-(4-benzylpiperidin-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 112925846
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 122346686
N-(2,5-dimethoxyphenyl)-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112914067
4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine
CID 138647349

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine (CID 145171415) is 2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine is COc1ccc(SN2CCN(c3nc(C)cc(Nc4ccncc4)n3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is QEBKGNRIRMHBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-16-15-20(24-17-7-9-22-10-8-17)25-21(23-16)26-11-13-27(14-12-26)29-19-5-3-18(28-2)4-6-19/h3-10,15H,11-14H2,1-2H3,(H,22,23,24,25).
What are the key properties of 2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine?
2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 408.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 145171415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).