N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide

C21H28ClN7O — CID 111207614

IUPACN-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)Nc1cccc(Cl)c1C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H28ClN7O/c1-3-23-20(28-12-14-29(15-13-28)21-24-9-5-10-25-21)26-11-8-19(30)27-18-7-4-6-17(22)16(18)2/h4-7,9-10H,3,8,11-15H2,1-2H3,(H,23,26)(H,27,30)
InChIKeyVDJCBKMIEQHYCI-UHFFFAOYSA-N
MW429.96 g/mol
LogP2.55
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide

N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide (PubChem CID 111207614) has the molecular formula C21H28ClN7O and a molecular weight of 429.96 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide
PubChem CID111207614
Molecular FormulaC21H28ClN7O
Molecular Weight429.96 g/mol
Exact Mass429.20
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)Nc1cccc(Cl)c1C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H28ClN7O/c1-3-23-20(28-12-14-29(15-13-28)21-24-9-5-10-25-21)26-11-8-19(30)27-18-7-4-6-17(22)16(18)2/h4-7,9-10H,3,8,11-15H2,1-2H3,(H,23,26)(H,27,30)
InChIKeyVDJCBKMIEQHYCI-UHFFFAOYSA-N
XLogP2.55
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111740780
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide
CID 111726029
3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030442
N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 9035450
3-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111092466
N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide
CID 110988564
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205578
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide
CID 136921937
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
N-ethyl-N'-(2-methylsulfonylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205577

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide (CID 111207614) is N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide is CCN/C(=N\CCC(=O)Nc1cccc(Cl)c1C)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide?
The InChIKey is VDJCBKMIEQHYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7O/c1-3-23-20(28-12-14-29(15-13-28)21-24-9-5-10-25-21)26-11-8-19(30)27-18-7-4-6-17(22)16(18)2/h4-7,9-10H,3,8,11-15H2,1-2H3,(H,23,26)(H,27,30).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide?
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide has a molecular weight of 429.96 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide is sourced from PubChem (CID 111207614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).