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

C16H21F3N6O3 — CID 87891726

IUPAC[butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate
SMILESCCCCNC(=O)N(OC(=O)C(F)(F)F)N(CC(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C16H21F3N6O3/c1-4-5-7-22-15(27)25(28-14(26)16(17,18)19)24(10-11(2)3)13-6-8-21-12(9-20)23-13/h6,8,11H,4-5,7,10H2,1-3H3,(H,22,27)
InChIKeyATSZOVSQZQLDRH-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.56
Rot. Bonds7

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

[butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate (PubChem CID 87891726) has the molecular formula C16H21F3N6O3 and a molecular weight of 402.38 g/mol. Its IUPAC name is [butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate
PubChem CID87891726
Molecular FormulaC16H21F3N6O3
Molecular Weight402.38 g/mol
Exact Mass402.16
IUPAC Name[butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate
SMILESCCCCNC(=O)N(OC(=O)C(F)(F)F)N(CC(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C16H21F3N6O3/c1-4-5-7-22-15(27)25(28-14(26)16(17,18)19)24(10-11(2)3)13-6-8-21-12(9-20)23-13/h6,8,11H,4-5,7,10H2,1-3H3,(H,22,27)
InChIKeyATSZOVSQZQLDRH-UHFFFAOYSA-N
XLogP2.56
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate (CID 87891726) is [butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate is CCCCNC(=O)N(OC(=O)C(F)(F)F)N(CC(C)C)c1ccnc(C#N)n1.
What is the InChIKey of [butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate?
The InChIKey is ATSZOVSQZQLDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O3/c1-4-5-7-22-15(27)25(28-14(26)16(17,18)19)24(10-11(2)3)13-6-8-21-12(9-20)23-13/h6,8,11H,4-5,7,10H2,1-3H3,(H,22,27).
What are the key properties of [butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate?
[butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate has a molecular weight of 402.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87891726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).