1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane

C16H17F3N4 — CID 141432814

IUPAC1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1-c1cnc(N2CCCNCC2)nc1
InChIInChI=1S/C16H17F3N4/c17-16(18,19)14-5-2-1-4-13(14)12-10-21-15(22-11-12)23-8-3-6-20-7-9-23/h1-2,4-5,10-11,20H,3,6-9H2
InChIKeySXVLRPSKTYBVDW-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.96
Rot. Bonds2

About 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane

1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane (PubChem CID 141432814) has the molecular formula C16H17F3N4 and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane
PubChem CID141432814
Molecular FormulaC16H17F3N4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Name1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1-c1cnc(N2CCCNCC2)nc1
InChIInChI=1S/C16H17F3N4/c17-16(18,19)14-5-2-1-4-13(14)12-10-21-15(22-11-12)23-8-3-6-20-7-9-23/h1-2,4-5,10-11,20H,3,6-9H2
InChIKeySXVLRPSKTYBVDW-UHFFFAOYSA-N
XLogP2.96
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane (CID 141432814) is 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane is FC(F)(F)c1ccccc1-c1cnc(N2CCCNCC2)nc1.
What is the InChIKey of 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is SXVLRPSKTYBVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4/c17-16(18,19)14-5-2-1-4-13(14)12-10-21-15(22-11-12)23-8-3-6-20-7-9-23/h1-2,4-5,10-11,20H,3,6-9H2.
What are the key properties of 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane?
1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 322.33 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 141432814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).