N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide

C21H22FN7O — CID 144842470

IUPACN-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide
SMILES[H]/N=C(\c1ccc(F)c(NC)c1)c1c(N)ncnc1NCCN(C=O)c1ccccc1
InChIInChI=1S/C21H22FN7O/c1-25-17-11-14(7-8-16(17)22)19(23)18-20(24)27-12-28-21(18)26-9-10-29(13-30)15-5-3-2-4-6-15/h2-8,11-13,23,25H,9-10H2,1H3,(H3,24,26,27,28)/b23-19+
InChIKeyLWHKUJJGWOBWGS-FCDQGJHFSA-N
MW407.45 g/mol
LogP2.73
Rot. Bonds9

About N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide

N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide (PubChem CID 144842470) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide.

Molecular Properties

Compound NameN-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide
PubChem CID144842470
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC NameN-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide
SMILES[H]/N=C(\c1ccc(F)c(NC)c1)c1c(N)ncnc1NCCN(C=O)c1ccccc1
InChIInChI=1S/C21H22FN7O/c1-25-17-11-14(7-8-16(17)22)19(23)18-20(24)27-12-28-21(18)26-9-10-29(13-30)15-5-3-2-4-6-15/h2-8,11-13,23,25H,9-10H2,1H3,(H3,24,26,27,28)/b23-19+
InChIKeyLWHKUJJGWOBWGS-FCDQGJHFSA-N
XLogP2.73
TPSA120.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
CID 144842526
N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
CID 144842495
4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol
CID 144842458
N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 144842510
N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide
CID 145487033
N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide
CID 166988487
5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine
CID 90810627
3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol
CID 148645761
1-[[6-amino-5-(6-ethoxynaphthalene-2-carboximidoyl)pyrimidin-4-yl]amino]-2-methylpropan-2-ol
CID 145130159
5-(6-ethoxynaphthalene-2-carboximidoyl)-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 145130112

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide?
The IUPAC name of N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide (CID 144842470) is N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide.
What is the SMILES notation for N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide?
The canonical SMILES for N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide is [H]/N=C(\c1ccc(F)c(NC)c1)c1c(N)ncnc1NCCN(C=O)c1ccccc1.
What is the InChIKey of N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide?
The InChIKey is LWHKUJJGWOBWGS-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-25-17-11-14(7-8-16(17)22)19(23)18-20(24)27-12-28-21(18)26-9-10-29(13-30)15-5-3-2-4-6-15/h2-8,11-13,23,25H,9-10H2,1H3,(H3,24,26,27,28)/b23-19+.
What are the key properties of N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide?
N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide has a molecular weight of 407.45 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide is sourced from PubChem (CID 144842470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).