N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine

C18H19F4N5 — CID 134790232

IUPACN-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine
SMILESFc1ccccc1Nc1ccnc(N2CC3CCC(C2)N3CC(F)(F)F)n1
InChIInChI=1S/C18H19F4N5/c19-14-3-1-2-4-15(14)24-16-7-8-23-17(25-16)26-9-12-5-6-13(10-26)27(12)11-18(20,21)22/h1-4,7-8,12-13H,5-6,9-11H2,(H,23,24,25)
InChIKeyKDINSXVUZMPYGR-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.57
Rot. Bonds4

About N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine

N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine (PubChem CID 134790232) has the molecular formula C18H19F4N5 and a molecular weight of 381.38 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine
PubChem CID134790232
Molecular FormulaC18H19F4N5
Molecular Weight381.38 g/mol
Exact Mass381.16
IUPAC NameN-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine
SMILESFc1ccccc1Nc1ccnc(N2CC3CCC(C2)N3CC(F)(F)F)n1
InChIInChI=1S/C18H19F4N5/c19-14-3-1-2-4-15(14)24-16-7-8-23-17(25-16)26-9-12-5-6-13(10-26)27(12)11-18(20,21)22/h1-4,7-8,12-13H,5-6,9-11H2,(H,23,24,25)
InChIKeyKDINSXVUZMPYGR-UHFFFAOYSA-N
XLogP3.57
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine?
The IUPAC name of N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine (CID 134790232) is N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine is Fc1ccccc1Nc1ccnc(N2CC3CCC(C2)N3CC(F)(F)F)n1.
What is the InChIKey of N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine?
The InChIKey is KDINSXVUZMPYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5/c19-14-3-1-2-4-15(14)24-16-7-8-23-17(25-16)26-9-12-5-6-13(10-26)27(12)11-18(20,21)22/h1-4,7-8,12-13H,5-6,9-11H2,(H,23,24,25).
What are the key properties of N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine?
N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine has a molecular weight of 381.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 134790232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).