N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine

C19H23F3N4O — CID 133450635

IUPACN-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine
SMILESCCN1CCC(Nc2cc(C)nc(COC)n2)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H23F3N4O/c1-4-26-6-5-15(19(26)12-8-13(20)18(22)14(21)9-12)24-16-7-11(2)23-17(25-16)10-27-3/h7-9,15,19H,4-6,10H2,1-3H3,(H,23,24,25)
InChIKeyBKIWXYJNAZINIM-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.60
Rot. Bonds6

About N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine

N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine (PubChem CID 133450635) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine
PubChem CID133450635
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC NameN-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine
SMILESCCN1CCC(Nc2cc(C)nc(COC)n2)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H23F3N4O/c1-4-26-6-5-15(19(26)12-8-13(20)18(22)14(21)9-12)24-16-7-11(2)23-17(25-16)10-27-3/h7-9,15,19H,4-6,10H2,1-3H3,(H,23,24,25)
InChIKeyBKIWXYJNAZINIM-UHFFFAOYSA-N
XLogP3.60
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine?
The IUPAC name of N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine (CID 133450635) is N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine?
The canonical SMILES for N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine is CCN1CCC(Nc2cc(C)nc(COC)n2)C1c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine?
The InChIKey is BKIWXYJNAZINIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O/c1-4-26-6-5-15(19(26)12-8-13(20)18(22)14(21)9-12)24-16-7-11(2)23-17(25-16)10-27-3/h7-9,15,19H,4-6,10H2,1-3H3,(H,23,24,25).
What are the key properties of N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine?
N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine has a molecular weight of 380.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 133450635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).