benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C26H27F3N6O5 — CID 16663148

IUPACbenzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(c2ncc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N6O3.C2HF3O2/c1-17-15-29(11-12-30(17)24(32)33-16-18-7-3-2-4-8-18)23-26-13-19(14-27-23)22(31)28-21-10-6-5-9-20(21)25;3-2(4,5)1(6)7/h2-10,13-14,17H,11-12,15-16,25H2,1H3,(H,28,31);(H,6,7)/t17-;/m0./s1
InChIKeyVIHQESBEJJBJMR-LMOVPXPDSA-N
MW560.53 g/mol
LogP3.79
Rot. Bonds5

About benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid

benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 16663148) has the molecular formula C26H27F3N6O5 and a molecular weight of 560.53 g/mol. Its IUPAC name is benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID16663148
Molecular FormulaC26H27F3N6O5
Molecular Weight560.53 g/mol
Exact Mass560.20
IUPAC Namebenzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(c2ncc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N6O3.C2HF3O2/c1-17-15-29(11-12-30(17)24(32)33-16-18-7-3-2-4-8-18)23-26-13-19(14-27-23)22(31)28-21-10-6-5-9-20(21)25;3-2(4,5)1(6)7/h2-10,13-14,17H,11-12,15-16,25H2,1H3,(H,28,31);(H,6,7)/t17-;/m0./s1
InChIKeyVIHQESBEJJBJMR-LMOVPXPDSA-N
XLogP3.79
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 16663148) is benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid is C[C@H]1CN(c2ncc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is VIHQESBEJJBJMR-LMOVPXPDSA-N. The full InChI is InChI=1S/C24H26N6O3.C2HF3O2/c1-17-15-29(11-12-30(17)24(32)33-16-18-7-3-2-4-8-18)23-26-13-19(14-27-23)22(31)28-21-10-6-5-9-20(21)25;3-2(4,5)1(6)7/h2-10,13-14,17H,11-12,15-16,25H2,1H3,(H,28,31);(H,6,7)/t17-;/m0./s1.
What are the key properties of benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 560.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16663148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).