N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine

C12H16F3N3O — CID 83189312

IUPACN-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine
SMILESCc1nc(OC(C)C(F)(F)F)ncc1CNC1CC1
InChIInChI=1S/C12H16F3N3O/c1-7-9(5-16-10-3-4-10)6-17-11(18-7)19-8(2)12(13,14)15/h6,8,10,16H,3-5H2,1-2H3
InChIKeyZEDQKLNUWPVMOH-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.37
Rot. Bonds5

About N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine

N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine (PubChem CID 83189312) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine
PubChem CID83189312
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC NameN-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine
SMILESCc1nc(OC(C)C(F)(F)F)ncc1CNC1CC1
InChIInChI=1S/C12H16F3N3O/c1-7-9(5-16-10-3-4-10)6-17-11(18-7)19-8(2)12(13,14)15/h6,8,10,16H,3-5H2,1-2H3
InChIKeyZEDQKLNUWPVMOH-UHFFFAOYSA-N
XLogP2.37
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine (CID 83189312) is N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine is Cc1nc(OC(C)C(F)(F)F)ncc1CNC1CC1.
What is the InChIKey of N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine?
The InChIKey is ZEDQKLNUWPVMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-7-9(5-16-10-3-4-10)6-17-11(18-7)19-8(2)12(13,14)15/h6,8,10,16H,3-5H2,1-2H3.
What are the key properties of N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine?
N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine has a molecular weight of 275.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 83189312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).