N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide

C23H25FN6O — CID 130350483

IUPACN-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide
SMILES[H]/N=C(\c1ccc(C)cc1)c1c(N)ncnc1NC(C)(C)CNC(=O)c1ccccc1F
InChIInChI=1S/C23H25FN6O/c1-14-8-10-15(11-9-14)19(25)18-20(26)28-13-29-21(18)30-23(2,3)12-27-22(31)16-6-4-5-7-17(16)24/h4-11,13,25H,12H2,1-3H3,(H,27,31)(H3,26,28,29,30)/b25-19+
InChIKeyIBBACAPHWYIUAE-NCELDCMTSA-N
MW420.49 g/mol
LogP3.54
Rot. Bonds7

About N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide

N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide (PubChem CID 130350483) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide
PubChem CID130350483
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC NameN-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide
SMILES[H]/N=C(\c1ccc(C)cc1)c1c(N)ncnc1NC(C)(C)CNC(=O)c1ccccc1F
InChIInChI=1S/C23H25FN6O/c1-14-8-10-15(11-9-14)19(25)18-20(26)28-13-29-21(18)30-23(2,3)12-27-22(31)16-6-4-5-7-17(16)24/h4-11,13,25H,12H2,1-3H3,(H,27,31)(H3,26,28,29,30)/b25-19+
InChIKeyIBBACAPHWYIUAE-NCELDCMTSA-N
XLogP3.54
TPSA116.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-5-bromopyridine-2-carboxamide
CID 130350613
4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 147808602
N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine
CID 145275163
3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol
CID 148645761
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine
CID 138659210
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene
CID 145275186
3-[[[6-amino-5-(3-fluorobenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-(2-methylphenyl)isoquinolin-1-one
CID 126756134
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide (CID 130350483) is N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide is [H]/N=C(\c1ccc(C)cc1)c1c(N)ncnc1NC(C)(C)CNC(=O)c1ccccc1F.
What is the InChIKey of N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide?
The InChIKey is IBBACAPHWYIUAE-NCELDCMTSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-14-8-10-15(11-9-14)19(25)18-20(26)28-13-29-21(18)30-23(2,3)12-27-22(31)16-6-4-5-7-17(16)24/h4-11,13,25H,12H2,1-3H3,(H,27,31)(H3,26,28,29,30)/b25-19+.
What are the key properties of N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide?
N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide has a molecular weight of 420.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide is sourced from PubChem (CID 130350483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).