2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide

C22H24ClN7 — CID 142126740

IUPAC2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide
SMILESCc1c(/N=C(\N)c2ccccc2N)nc(-c2ccccc2Cl)nc1N1CCNCC1
InChIInChI=1S/C22H24ClN7/c1-14-20(27-19(25)16-7-3-5-9-18(16)24)28-21(15-6-2-4-8-17(15)23)29-22(14)30-12-10-26-11-13-30/h2-9,26H,10-13,24H2,1H3,(H2,25,27,28,29)
InChIKeyMDVMEQPGELHJGA-UHFFFAOYSA-N
MW421.94 g/mol
LogP3.13
Rot. Bonds4

About 2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide

2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide (PubChem CID 142126740) has the molecular formula C22H24ClN7 and a molecular weight of 421.94 g/mol. Its IUPAC name is 2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide
PubChem CID142126740
Molecular FormulaC22H24ClN7
Molecular Weight421.94 g/mol
Exact Mass421.18
IUPAC Name2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide
SMILESCc1c(/N=C(\N)c2ccccc2N)nc(-c2ccccc2Cl)nc1N1CCNCC1
InChIInChI=1S/C22H24ClN7/c1-14-20(27-19(25)16-7-3-5-9-18(16)24)28-21(15-6-2-4-8-17(15)23)29-22(14)30-12-10-26-11-13-30/h2-9,26H,10-13,24H2,1H3,(H2,25,27,28,29)
InChIKeyMDVMEQPGELHJGA-UHFFFAOYSA-N
XLogP3.13
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide
CID 142127059
2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide
CID 142127901
2-(2-chlorophenyl)-4-methyl-6-piperazin-1-ylpyrimidine
CID 82169345
2-(2-chlorophenyl)-N-(4-ethyl-5-methyl-4H-imidazol-2-yl)-5-methyl-6-piperazin-1-ylpyrimidin-4-amine
CID 142126982
2-amino-N'-[2-(2-chlorophenyl)-6-phenyl-4-pyridinyl]benzenecarboximidamide
CID 142125546
4-(2-chlorophenyl)-5-piperazin-1-ylpyrimidin-2-amine
CID 117211243
2-(2-piperazin-1-ylphenyl)aniline
CID 118221589
2-(2-chlorophenyl)-4-pyrrolidin-1-ylquinazoline
CID 914453
4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-piperazin-1-ylpyridine-2-carboxamide
CID 175859673
8-chloro-3-methyl-2-piperazin-1-ylquinoline
CID 84638749
ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate
CID 176937988
1-(2-chlorophenyl)piperazine
CID 162116490

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide?
The IUPAC name of 2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide (CID 142126740) is 2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide?
The canonical SMILES for 2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide is Cc1c(/N=C(\N)c2ccccc2N)nc(-c2ccccc2Cl)nc1N1CCNCC1.
What is the InChIKey of 2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide?
The InChIKey is MDVMEQPGELHJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7/c1-14-20(27-19(25)16-7-3-5-9-18(16)24)28-21(15-6-2-4-8-17(15)23)29-22(14)30-12-10-26-11-13-30/h2-9,26H,10-13,24H2,1H3,(H2,25,27,28,29).
What are the key properties of 2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide?
2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide has a molecular weight of 421.94 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 142126740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).