(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide

C22H22F2N6O2 — CID 10457717

IUPAC(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](OCC)c2c(F)cc(-c3cnc(N)nc3)cc2F)cc1
InChIInChI=1S/C22H22F2N6O2/c1-2-32-19(21(31)28-9-12-3-5-13(6-4-12)20(25)26)18-16(23)7-14(8-17(18)24)15-10-29-22(27)30-11-15/h3-8,10-11,19H,2,9H2,1H3,(H3,25,26)(H,28,31)(H2,27,29,30)/t19-/m1/s1
InChIKeySVYZYCJKDLQLRI-LJQANCHMSA-N
MW440.45 g/mol
LogP2.68
Rot. Bonds8

About (2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide

(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide (PubChem CID 10457717) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is (2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide.

Molecular Properties

Compound Name(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide
PubChem CID10457717
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](OCC)c2c(F)cc(-c3cnc(N)nc3)cc2F)cc1
InChIInChI=1S/C22H22F2N6O2/c1-2-32-19(21(31)28-9-12-3-5-13(6-4-12)20(25)26)18-16(23)7-14(8-17(18)24)15-10-29-22(27)30-11-15/h3-8,10-11,19H,2,9H2,1H3,(H3,25,26)(H,28,31)(H2,27,29,30)/t19-/m1/s1
InChIKeySVYZYCJKDLQLRI-LJQANCHMSA-N
XLogP2.68
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-pyridin-2-ylphenyl)-2-ethoxyacetamide;hydrochloride
CID 69291802
(2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride
CID 69290697
methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate
CID 69290663
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69291792
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide
CID 69290964
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-methylpropoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69290475
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-ethoxyacetamide
CID 69290681
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-methylphenoxy)phenyl]-2-ethoxyacetamide
CID 69292097
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-piperidin-1-ylethoxy)phenyl]-2-ethoxyacetamide;dihydrochloride
CID 69292703
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 69289199

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide?
The IUPAC name of (2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide (CID 10457717) is (2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide.
What is the SMILES notation for (2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide?
The canonical SMILES for (2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](OCC)c2c(F)cc(-c3cnc(N)nc3)cc2F)cc1.
What is the InChIKey of (2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide?
The InChIKey is SVYZYCJKDLQLRI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-2-32-19(21(31)28-9-12-3-5-13(6-4-12)20(25)26)18-16(23)7-14(8-17(18)24)15-10-29-22(27)30-11-15/h3-8,10-11,19H,2,9H2,1H3,(H3,25,26)(H,28,31)(H2,27,29,30)/t19-/m1/s1.
What are the key properties of (2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide?
(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide has a molecular weight of 440.45 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide is sourced from PubChem (CID 10457717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).