4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide

C18H21N7O2 — CID 136993204

IUPAC4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCCc1cc(-c2ccc(C(=O)NCc3n[nH]c(=O)[nH]3)cc2)nc(N(C)C)n1
InChIInChI=1S/C18H21N7O2/c1-4-13-9-14(21-17(20-13)25(2)3)11-5-7-12(8-6-11)16(26)19-10-15-22-18(27)24-23-15/h5-9H,4,10H2,1-3H3,(H,19,26)(H2,22,23,24,27)
InChIKeyJZTPMHNWKQNUIC-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.11
Rot. Bonds6

About 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide

4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 136993204) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID136993204
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCCc1cc(-c2ccc(C(=O)NCc3n[nH]c(=O)[nH]3)cc2)nc(N(C)C)n1
InChIInChI=1S/C18H21N7O2/c1-4-13-9-14(21-17(20-13)25(2)3)11-5-7-12(8-6-11)16(26)19-10-15-22-18(27)24-23-15/h5-9H,4,10H2,1-3H3,(H,19,26)(H2,22,23,24,27)
InChIKeyJZTPMHNWKQNUIC-UHFFFAOYSA-N
XLogP1.11
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methyl-6-propylpyrimidin-4-yl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 137027875
3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 137092374
3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 138044542
2-(4-chlorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
CID 136993193
N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-5-carboxamide
CID 137196607
3-cyclopropyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-5-carboxamide
CID 137218799
4-amino-N-[[3-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569650
3-fluoro-4-morpholin-4-yl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 139007780
2,7-dimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 137001767
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
1-[4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]phenyl]ethanone
CID 74237085
4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569636

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide (CID 136993204) is 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide is CCc1cc(-c2ccc(C(=O)NCc3n[nH]c(=O)[nH]3)cc2)nc(N(C)C)n1.
What is the InChIKey of 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is JZTPMHNWKQNUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-4-13-9-14(21-17(20-13)25(2)3)11-5-7-12(8-6-11)16(26)19-10-15-22-18(27)24-23-15/h5-9H,4,10H2,1-3H3,(H,19,26)(H2,22,23,24,27).
What are the key properties of 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide?
4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 367.41 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 136993204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).