[butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate

C16H20F3N5O4 — CID 87892187

IUPAC[butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate
SMILESCCC(C)OC(=O)N(OC(=O)C(F)(F)F)N(CC(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C16H20F3N5O4/c1-5-11(4)27-15(26)24(28-14(25)16(17,18)19)23(9-10(2)3)13-6-7-21-12(8-20)22-13/h6-7,10-11H,5,9H2,1-4H3
InChIKeyLDNYPDSJPPGUHV-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.98
Rot. Bonds6

About [butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate

[butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate (PubChem CID 87892187) has the molecular formula C16H20F3N5O4 and a molecular weight of 403.36 g/mol. Its IUPAC name is [butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate
PubChem CID87892187
Molecular FormulaC16H20F3N5O4
Molecular Weight403.36 g/mol
Exact Mass403.15
IUPAC Name[butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate
SMILESCCC(C)OC(=O)N(OC(=O)C(F)(F)F)N(CC(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C16H20F3N5O4/c1-5-11(4)27-15(26)24(28-14(25)16(17,18)19)23(9-10(2)3)13-6-7-21-12(8-20)22-13/h6-7,10-11H,5,9H2,1-4H3
InChIKeyLDNYPDSJPPGUHV-UHFFFAOYSA-N
XLogP2.98
TPSA108.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate (CID 87892187) is [butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate is CCC(C)OC(=O)N(OC(=O)C(F)(F)F)N(CC(C)C)c1ccnc(C#N)n1.
What is the InChIKey of [butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate?
The InChIKey is LDNYPDSJPPGUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O4/c1-5-11(4)27-15(26)24(28-14(25)16(17,18)19)23(9-10(2)3)13-6-7-21-12(8-20)22-13/h6-7,10-11H,5,9H2,1-4H3.
What are the key properties of [butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate?
[butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate has a molecular weight of 403.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [butan-2-yloxycarbonyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87892187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).