N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine

C22H24ClN5 — CID 54582423

IUPACN-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine
SMILESClc1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1
InChIInChI=1S/C22H24ClN5/c23-20-8-6-19(7-9-20)17-27-12-14-28(15-13-27)22-24-11-10-21(26-22)25-16-18-4-2-1-3-5-18/h1-11H,12-17H2,(H,24,25,26)
InChIKeyKVNDUVHFPYTHQS-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.06
Rot. Bonds6

About N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine

N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 54582423) has the molecular formula C22H24ClN5 and a molecular weight of 393.92 g/mol. Its IUPAC name is N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID54582423
Molecular FormulaC22H24ClN5
Molecular Weight393.92 g/mol
Exact Mass393.17
IUPAC NameN-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine
SMILESClc1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1
InChIInChI=1S/C22H24ClN5/c23-20-8-6-19(7-9-20)17-27-12-14-28(15-13-27)22-24-11-10-21(26-22)25-16-18-4-2-1-3-5-18/h1-11H,12-17H2,(H,24,25,26)
InChIKeyKVNDUVHFPYTHQS-UHFFFAOYSA-N
XLogP4.06
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112891904
2-(azepan-1-yl)-N-benzylpyrimidin-4-amine
CID 112889457
2-N-(1-benzylpiperidin-4-yl)-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 70694566
N-benzyl-2-morpholin-4-ylpyrimidin-4-amine
CID 46891015
2-(4-benzylpiperazin-1-yl)-N-cyclopentylpyrimidin-4-amine
CID 112884158
1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 54587266
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154575792
2-(4-benzylpiperazin-1-yl)-N-(1-phenylethyl)pyrimidin-4-amine
CID 112890533
2-(4-benzylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112896348
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline
CID 1017282
N-[2-(4-chlorophenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112897043

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine (CID 54582423) is N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine is Clc1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1.
What is the InChIKey of N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is KVNDUVHFPYTHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5/c23-20-8-6-19(7-9-20)17-27-12-14-28(15-13-27)22-24-11-10-21(26-22)25-16-18-4-2-1-3-5-18/h1-11H,12-17H2,(H,24,25,26).
What are the key properties of N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine?
N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 393.92 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 54582423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).