butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid

C16H22F3N5O4 — CID 11517011

IUPACbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid
SMILESCCC(C)OC(=O)NN(CC(C)C)c1ccnc(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O2.C2HF3O2/c1-5-11(4)21-14(20)18-19(9-10(2)3)13-6-7-16-12(8-15)17-13;3-2(4,5)1(6)7/h6-7,10-11H,5,9H2,1-4H3,(H,18,20);(H,6,7)
InChIKeyCFKJQUJGUKVFDV-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.88
Rot. Bonds6

About butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid

butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 11517011) has the molecular formula C16H22F3N5O4 and a molecular weight of 405.38 g/mol. Its IUPAC name is butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid
PubChem CID11517011
Molecular FormulaC16H22F3N5O4
Molecular Weight405.38 g/mol
Exact Mass405.16
IUPAC Namebutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid
SMILESCCC(C)OC(=O)NN(CC(C)C)c1ccnc(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O2.C2HF3O2/c1-5-11(4)21-14(20)18-19(9-10(2)3)13-6-7-16-12(8-15)17-13;3-2(4,5)1(6)7/h6-7,10-11H,5,9H2,1-4H3,(H,18,20);(H,6,7)
InChIKeyCFKJQUJGUKVFDV-UHFFFAOYSA-N
XLogP2.88
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid (CID 11517011) is butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid is CCC(C)OC(=O)NN(CC(C)C)c1ccnc(C#N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is CFKJQUJGUKVFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2.C2HF3O2/c1-5-11(4)21-14(20)18-19(9-10(2)3)13-6-7-16-12(8-15)17-13;3-2(4,5)1(6)7/h6-7,10-11H,5,9H2,1-4H3,(H,18,20);(H,6,7).
What are the key properties of butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid?
butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 405.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11517011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).