5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C13H12F3N7 — CID 151763000

IUPAC5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCN)n2)cn1
InChIInChI=1S/C13H12F3N7/c14-13(15,16)10-7-21-12(23-11(10)19-4-3-17)22-9-2-1-8(5-18)20-6-9/h1-2,6-7H,3-4,17H2,(H2,19,21,22,23)
InChIKeyRQYREFMQVBJUKW-UHFFFAOYSA-N
MW323.28 g/mol
LogP1.88
Rot. Bonds5

About 5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 151763000) has the molecular formula C13H12F3N7 and a molecular weight of 323.28 g/mol. Its IUPAC name is 5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID151763000
Molecular FormulaC13H12F3N7
Molecular Weight323.28 g/mol
Exact Mass323.11
IUPAC Name5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCN)n2)cn1
InChIInChI=1S/C13H12F3N7/c14-13(15,16)10-7-21-12(23-11(10)19-4-3-17)22-9-2-1-8(5-18)20-6-9/h1-2,6-7H,3-4,17H2,(H2,19,21,22,23)
InChIKeyRQYREFMQVBJUKW-UHFFFAOYSA-N
XLogP1.88
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 151763000) is 5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCN)n2)cn1.
What is the InChIKey of 5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is RQYREFMQVBJUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7/c14-13(15,16)10-7-21-12(23-11(10)19-4-3-17)22-9-2-1-8(5-18)20-6-9/h1-2,6-7H,3-4,17H2,(H2,19,21,22,23).
What are the key properties of 5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 323.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-aminoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 151763000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).