4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide

C18H19N5O — CID 122308022

IUPAC4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2cc(-n3cccc3)ncn2)cc1
InChIInChI=1S/C18H19N5O/c1-14-4-6-15(7-5-14)18(24)20-9-8-19-16-12-17(22-13-21-16)23-10-2-3-11-23/h2-7,10-13H,8-9H2,1H3,(H,20,24)(H,19,21,22)
InChIKeyJPQKKBZSDKDTGV-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.42
Rot. Bonds6

About 4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide

4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide (PubChem CID 122308022) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
PubChem CID122308022
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2cc(-n3cccc3)ncn2)cc1
InChIInChI=1S/C18H19N5O/c1-14-4-6-15(7-5-14)18(24)20-9-8-19-16-12-17(22-13-21-16)23-10-2-3-11-23/h2-7,10-13H,8-9H2,1H3,(H,20,24)(H,19,21,22)
InChIKeyJPQKKBZSDKDTGV-UHFFFAOYSA-N
XLogP2.42
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308024
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide
CID 122308040
2,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 71799988
4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919538
4-propyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]thiadiazole-5-carboxamide
CID 122308142
4-(dimethylamino)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328343
(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122308286
2,5-dimethyl-N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699439
2-(2-chloro-6-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122308294
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopentanecarboxamide
CID 71799969
4-fluoro-N-[2-[(6-methylpyrimidin-4-yl)amino]ethyl]benzamide
CID 133298596
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide
CID 122314351

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The IUPAC name of 4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide (CID 122308022) is 4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide is Cc1ccc(C(=O)NCCNc2cc(-n3cccc3)ncn2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The InChIKey is JPQKKBZSDKDTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-14-4-6-15(7-5-14)18(24)20-9-8-19-16-12-17(22-13-21-16)23-10-2-3-11-23/h2-7,10-13H,8-9H2,1H3,(H,20,24)(H,19,21,22).
What are the key properties of 4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide has a molecular weight of 321.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide is sourced from PubChem (CID 122308022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).