[6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate

C24H17F3N6O3 — CID 70063295

IUPAC[6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc2c(OC(=O)C(F)(F)F)c(C(=O)Nc3ccccc3)cc(Nc3ncccn3)c2c1
InChIInChI=1S/C24H17F3N6O3/c25-24(26,27)22(35)36-19-15-8-7-13(20(28)29)11-16(15)18(33-23-30-9-4-10-31-23)12-17(19)21(34)32-14-5-2-1-3-6-14/h1-12H,(H3,28,29)(H,32,34)(H,30,31,33)
InChIKeyZDBMMEJHSSZLAM-UHFFFAOYSA-N
MW494.43 g/mol
LogP4.38
Rot. Bonds6

About [6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate

[6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 70063295) has the molecular formula C24H17F3N6O3 and a molecular weight of 494.43 g/mol. Its IUPAC name is [6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate
PubChem CID70063295
Molecular FormulaC24H17F3N6O3
Molecular Weight494.43 g/mol
Exact Mass494.13
IUPAC Name[6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc2c(OC(=O)C(F)(F)F)c(C(=O)Nc3ccccc3)cc(Nc3ncccn3)c2c1
InChIInChI=1S/C24H17F3N6O3/c25-24(26,27)22(35)36-19-15-8-7-13(20(28)29)11-16(15)18(33-23-30-9-4-10-31-23)12-17(19)21(34)32-14-5-2-1-3-6-14/h1-12H,(H3,28,29)(H,32,34)(H,30,31,33)
InChIKeyZDBMMEJHSSZLAM-UHFFFAOYSA-N
XLogP4.38
TPSA143.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 10278413
[6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate
CID 70208494
2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 139928723
methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid
CID 74763851
N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 10305054
3,4-dianilinobenzenecarboximidamide
CID 142296312
6-carbamimidoyl-N-phenyl-4-(1H-pyrrol-2-yl)naphthalene-2-carboxamide
CID 10226973
methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 74763879
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460
N-(3-carbamimidoylphenyl)-2-[(2-ethoxybenzoyl)amino]benzamide
CID 90010840
N-(4-carbamoylphenyl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 26636560
1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate
CID 57088981

Frequently Asked Questions

What is the IUPAC name of [6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate (CID 70063295) is [6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc2c(OC(=O)C(F)(F)F)c(C(=O)Nc3ccccc3)cc(Nc3ncccn3)c2c1.
What is the InChIKey of [6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZDBMMEJHSSZLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O3/c25-24(26,27)22(35)36-19-15-8-7-13(20(28)29)11-16(15)18(33-23-30-9-4-10-31-23)12-17(19)21(34)32-14-5-2-1-3-6-14/h1-12H,(H3,28,29)(H,32,34)(H,30,31,33).
What are the key properties of [6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate?
[6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 494.43 g/mol, XLogP of 4.38, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70063295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).