5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine

C18H17ClF3N5O — CID 154488563

IUPAC5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine
SMILESCc1ncnc(NCCC2=CN(c3ccc(OC(F)(F)F)cc3)NC=C2)c1Cl
InChIInChI=1S/C18H17ClF3N5O/c1-12-16(19)17(25-11-24-12)23-8-6-13-7-9-26-27(10-13)14-2-4-15(5-3-14)28-18(20,21)22/h2-5,7,9-11,26H,6,8H2,1H3,(H,23,24,25)
InChIKeyFEQYHQODQHYBOM-UHFFFAOYSA-N
MW411.82 g/mol
LogP4.56
Rot. Bonds6

About 5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine

5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine (PubChem CID 154488563) has the molecular formula C18H17ClF3N5O and a molecular weight of 411.82 g/mol. Its IUPAC name is 5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine
PubChem CID154488563
Molecular FormulaC18H17ClF3N5O
Molecular Weight411.82 g/mol
Exact Mass411.11
IUPAC Name5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine
SMILESCc1ncnc(NCCC2=CN(c3ccc(OC(F)(F)F)cc3)NC=C2)c1Cl
InChIInChI=1S/C18H17ClF3N5O/c1-12-16(19)17(25-11-24-12)23-8-6-13-7-9-26-27(10-13)14-2-4-15(5-3-14)28-18(20,21)22/h2-5,7,9-11,26H,6,8H2,1H3,(H,23,24,25)
InChIKeyFEQYHQODQHYBOM-UHFFFAOYSA-N
XLogP4.56
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine (CID 154488563) is 5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine is Cc1ncnc(NCCC2=CN(c3ccc(OC(F)(F)F)cc3)NC=C2)c1Cl.
What is the InChIKey of 5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine?
The InChIKey is FEQYHQODQHYBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O/c1-12-16(19)17(25-11-24-12)23-8-6-13-7-9-26-27(10-13)14-2-4-15(5-3-14)28-18(20,21)22/h2-5,7,9-11,26H,6,8H2,1H3,(H,23,24,25).
What are the key properties of 5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine?
5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine has a molecular weight of 411.82 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-N-[2-[2-[4-(trifluoromethoxy)phenyl]-1H-pyridazin-4-yl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 154488563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).