6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

C24H19F3N6O3 — CID 10278413

IUPAC6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Nc3ncccn3)c2c1
InChIInChI=1S/C22H18N6O.C2HF3O2/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22;3-2(4,5)1(6)7/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28);(H,6,7)
InChIKeyJSORYTXVWZDDPG-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.54
Rot. Bonds5

About 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 10278413) has the molecular formula C24H19F3N6O3 and a molecular weight of 496.45 g/mol. Its IUPAC name is 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID10278413
Molecular FormulaC24H19F3N6O3
Molecular Weight496.45 g/mol
Exact Mass496.15
IUPAC Name6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Nc3ncccn3)c2c1
InChIInChI=1S/C22H18N6O.C2HF3O2/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22;3-2(4,5)1(6)7/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28);(H,6,7)
InChIKeyJSORYTXVWZDDPG-UHFFFAOYSA-N
XLogP4.54
TPSA154.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.54
H-Bond Donors ≤ 55
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

[6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate
CID 70063295
N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 10305054
methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 74763879
6-carbamimidoyl-N-phenyl-4-(1H-pyrrol-2-yl)naphthalene-2-carboxamide
CID 10226973
methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid
CID 74763851
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
6-carbamimidoyl-4-(5-methylsulfanylfuran-3-yl)-N-phenylnaphthalene-2-carboxamide
CID 10225096
6-carbamimidoyl-N-(4-hydroxyphenyl)naphthalene-2-carboxamide
CID 174421844
6-carbamimidoyl-4-(5-ethylsulfonylfuran-3-yl)-N-phenylnaphthalene-2-carboxamide;hydrochloride
CID 10140846
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 122516877

Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 10278413) is 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Nc3ncccn3)c2c1.
What is the InChIKey of 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JSORYTXVWZDDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O.C2HF3O2/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22;3-2(4,5)1(6)7/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28);(H,6,7).
What are the key properties of 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 496.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10278413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).