2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine

C21H22ClN5 — CID 112898411

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
SMILESCc1ccc(Nc2ccnc(N3CCN(c4cccc(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C21H22ClN5/c1-16-5-7-18(8-6-16)24-20-9-10-23-21(25-20)27-13-11-26(12-14-27)19-4-2-3-17(22)15-19/h2-10,15H,11-14H2,1H3,(H,23,24,25)
InChIKeyFLFQERKIVMXUJQ-UHFFFAOYSA-N
MW379.90 g/mol
LogP4.51
Rot. Bonds4

About 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine

2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine (PubChem CID 112898411) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
PubChem CID112898411
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
SMILESCc1ccc(Nc2ccnc(N3CCN(c4cccc(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C21H22ClN5/c1-16-5-7-18(8-6-16)24-20-9-10-23-21(25-20)27-13-11-26(12-14-27)19-4-2-3-17(22)15-19/h2-10,15H,11-14H2,1H3,(H,23,24,25)
InChIKeyFLFQERKIVMXUJQ-UHFFFAOYSA-N
XLogP4.51
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)pyrimidin-4-amine
CID 112898416
N-(2,4-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898168
N-(3-chlorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898349
N-(4-chlorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898350
[4-[4-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 134796845
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 112923615
N-(4-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109310350
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112957549
N-tert-butyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898153
N-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112901738
2-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyrimidin-4-amine
CID 112882024
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine (CID 112898411) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine is Cc1ccc(Nc2ccnc(N3CCN(c4cccc(Cl)c4)CC3)n2)cc1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine?
The InChIKey is FLFQERKIVMXUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c1-16-5-7-18(8-6-16)24-20-9-10-23-21(25-20)27-13-11-26(12-14-27)19-4-2-3-17(22)15-19/h2-10,15H,11-14H2,1H3,(H,23,24,25).
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine?
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine has a molecular weight of 379.90 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 112898411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).