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

C21H26F3N5O — CID 172902281

IUPACN-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCN(c1ccnc(N2CCOCC2)n1)C1CCN(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H26F3N5O/c1-27(19-5-7-25-20(26-19)29-9-11-30-12-10-29)18-6-8-28(15-18)14-16-3-2-4-17(13-16)21(22,23)24/h2-5,7,13,18H,6,8-12,14-15H2,1H3
InChIKeyNKDXKTVUHQNWIH-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.04
Rot. Bonds5

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

N-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 172902281) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is N-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine
PubChem CID172902281
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC NameN-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCN(c1ccnc(N2CCOCC2)n1)C1CCN(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H26F3N5O/c1-27(19-5-7-25-20(26-19)29-9-11-30-12-10-29)18-6-8-28(15-18)14-16-3-2-4-17(13-16)21(22,23)24/h2-5,7,13,18H,6,8-12,14-15H2,1H3
InChIKeyNKDXKTVUHQNWIH-UHFFFAOYSA-N
XLogP3.04
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine?
The IUPAC name of N-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine (CID 172902281) is N-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine is CN(c1ccnc(N2CCOCC2)n1)C1CCN(Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is NKDXKTVUHQNWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O/c1-27(19-5-7-25-20(26-19)29-9-11-30-12-10-29)18-6-8-28(15-18)14-16-3-2-4-17(13-16)21(22,23)24/h2-5,7,13,18H,6,8-12,14-15H2,1H3.
What are the key properties of N-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine?
N-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 421.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-morpholin-4-yl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 172902281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).