2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide

C16H21ClN6O — CID 146397871

IUPAC2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide
SMILESCNCCNC(=O)c1cc(Nc2nc(C)cc(NC)n2)ccc1Cl
InChIInChI=1S/C16H21ClN6O/c1-10-8-14(19-3)23-16(21-10)22-11-4-5-13(17)12(9-11)15(24)20-7-6-18-2/h4-5,8-9,18H,6-7H2,1-3H3,(H,20,24)(H2,19,21,22,23)
InChIKeyXEFWQZPAASDJAE-UHFFFAOYSA-N
MW348.84 g/mol
LogP2.17
Rot. Bonds7

About 2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide

2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide (PubChem CID 146397871) has the molecular formula C16H21ClN6O and a molecular weight of 348.84 g/mol. Its IUPAC name is 2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide
PubChem CID146397871
Molecular FormulaC16H21ClN6O
Molecular Weight348.84 g/mol
Exact Mass348.15
IUPAC Name2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide
SMILESCNCCNC(=O)c1cc(Nc2nc(C)cc(NC)n2)ccc1Cl
InChIInChI=1S/C16H21ClN6O/c1-10-8-14(19-3)23-16(21-10)22-11-4-5-13(17)12(9-11)15(24)20-7-6-18-2/h4-5,8-9,18H,6-7H2,1-3H3,(H,20,24)(H2,19,21,22,23)
InChIKeyXEFWQZPAASDJAE-UHFFFAOYSA-N
XLogP2.17
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide
CID 157301562
2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 146338599
2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide
CID 166650111
1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one
CID 158680843
2,5-dichloro-N-[2-(methylamino)ethyl]benzamide
CID 62659102
2-chloro-N-[2-(methylamino)ethyl]-5-(2-methylpropanoylamino)benzamide
CID 119504443
N-butyl-2-(3,4-dichloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109320778
2-N-(4-chloro-3-pyrazol-1-ylphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 153405928
2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide
CID 122325148
5-bromo-2-chloro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119503330
2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide
CID 121075125
N-(2-acetamidoethyl)-3-chloro-6-(methylamino)pyridine-2-carboxamide
CID 62170062

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide (CID 146397871) is 2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide is CNCCNC(=O)c1cc(Nc2nc(C)cc(NC)n2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is XEFWQZPAASDJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O/c1-10-8-14(19-3)23-16(21-10)22-11-4-5-13(17)12(9-11)15(24)20-7-6-18-2/h4-5,8-9,18H,6-7H2,1-3H3,(H,20,24)(H2,19,21,22,23).
What are the key properties of 2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide?
2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 348.84 g/mol, XLogP of 2.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 146397871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).