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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Related Compounds

Thonzylamine
CID 5457
Thonzonium
CID 5456
Thonzylamine Hydrochloride
CID 6136
Thonzonium Bromide
CID 11102
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2-(4-Butoxyphenyl)pyrimidin-5-amine
CID 604596
2-[(2-Methylaminoethyl)(P-Methoxybenzyl)Amino]Pyridine
CID 153224
2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16115231
2-(4-Ethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 10321190
2-(cyclopropylamino)-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 16064248
2-(cyclopropylamino)-7-(2-methoxybenzyl)-9-(3-(trifluoromethoxy)phenyl)-7H-purin-8(9H)-one
CID 16064570

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).