4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine

C17H19F3N4O2 — CID 171998794

IUPAC4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCOc1ccnc(NC2CCN(Cc3ccc(OC(F)(F)F)cc3)C2)n1
InChIInChI=1S/C17H19F3N4O2/c1-25-15-6-8-21-16(23-15)22-13-7-9-24(11-13)10-12-2-4-14(5-3-12)26-17(18,19)20/h2-6,8,13H,7,9-11H2,1H3,(H,21,22,23)
InChIKeyNNABANTXFRCWSQ-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.07
Rot. Bonds6

About 4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine

4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 171998794) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID171998794
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCOc1ccnc(NC2CCN(Cc3ccc(OC(F)(F)F)cc3)C2)n1
InChIInChI=1S/C17H19F3N4O2/c1-25-15-6-8-21-16(23-15)22-13-7-9-24(11-13)10-12-2-4-14(5-3-12)26-17(18,19)20/h2-6,8,13H,7,9-11H2,1H3,(H,21,22,23)
InChIKeyNNABANTXFRCWSQ-UHFFFAOYSA-N
XLogP3.07
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine (CID 171998794) is 4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine is COc1ccnc(NC2CCN(Cc3ccc(OC(F)(F)F)cc3)C2)n1.
What is the InChIKey of 4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is NNABANTXFRCWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-25-15-6-8-21-16(23-15)22-13-7-9-24(11-13)10-12-2-4-14(5-3-12)26-17(18,19)20/h2-6,8,13H,7,9-11H2,1H3,(H,21,22,23).
What are the key properties of 4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine?
4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 368.36 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 171998794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).