3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide

C19H21N5O — CID 122308024

IUPAC3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2cc(-n3cccc3)ncn2)cc1C
InChIInChI=1S/C19H21N5O/c1-14-5-6-16(11-15(14)2)19(25)21-8-7-20-17-12-18(23-13-22-17)24-9-3-4-10-24/h3-6,9-13H,7-8H2,1-2H3,(H,21,25)(H,20,22,23)
InChIKeyKSHLASFAULNVGJ-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.73
Rot. Bonds6

About 3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide

3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide (PubChem CID 122308024) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
PubChem CID122308024
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2cc(-n3cccc3)ncn2)cc1C
InChIInChI=1S/C19H21N5O/c1-14-5-6-16(11-15(14)2)19(25)21-8-7-20-17-12-18(23-13-22-17)24-9-3-4-10-24/h3-6,9-13H,7-8H2,1-2H3,(H,21,25)(H,20,22,23)
InChIKeyKSHLASFAULNVGJ-UHFFFAOYSA-N
XLogP2.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.73
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

4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308022
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
(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122308286
4-propyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]thiadiazole-5-carboxamide
CID 122308142
1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide
CID 122308134
4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919538
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
3-fluoro-4-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122327988
2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 71799987
4-(dimethylamino)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328343

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide (CID 122308024) is 3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide is Cc1ccc(C(=O)NCCNc2cc(-n3cccc3)ncn2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The InChIKey is KSHLASFAULNVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-14-5-6-16(11-15(14)2)19(25)21-8-7-20-17-12-18(23-13-22-17)24-9-3-4-10-24/h3-6,9-13H,7-8H2,1-2H3,(H,21,25)(H,20,22,23).
What are the key properties of 3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide has a molecular weight of 335.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide is sourced from PubChem (CID 122308024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).