6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

C16H18F3N5O — CID 117083094

IUPAC6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2cccc(C(F)(F)F)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C16H18F3N5O/c17-16(18,19)12-3-1-2-11(8-12)10-21-13-9-14(23-15(20)22-13)24-4-6-25-7-5-24/h1-3,8-9H,4-7,10H2,(H3,20,21,22,23)
InChIKeyCTYAEFNLKDABMR-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.53
Rot. Bonds4

About 6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 117083094) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID117083094
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2cccc(C(F)(F)F)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C16H18F3N5O/c17-16(18,19)12-3-1-2-11(8-12)10-21-13-9-14(23-15(20)22-13)24-4-6-25-7-5-24/h1-3,8-9H,4-7,10H2,(H3,20,21,22,23)
InChIKeyCTYAEFNLKDABMR-UHFFFAOYSA-N
XLogP2.53
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 117083094) is 6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is Nc1nc(NCc2cccc(C(F)(F)F)c2)cc(N2CCOCC2)n1.
What is the InChIKey of 6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is CTYAEFNLKDABMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c17-16(18,19)12-3-1-2-11(8-12)10-21-13-9-14(23-15(20)22-13)24-4-6-25-7-5-24/h1-3,8-9H,4-7,10H2,(H3,20,21,22,23).
What are the key properties of 6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 353.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-morpholin-4-yl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 117083094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).