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

C16H16F4N4O — CID 126447837

IUPAC4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc(C(F)(F)F)cc2F)cc([C@H]2CCOC2)n1
InChIInChI=1S/C16H16F4N4O/c17-12-5-11(16(18,19)20)2-1-9(12)7-22-14-6-13(23-15(21)24-14)10-3-4-25-8-10/h1-2,5-6,10H,3-4,7-8H2,(H3,21,22,23,24)/t10-/m0/s1
InChIKeyUQZRRGZTTYAAAD-JTQLQIEISA-N
MW356.32 g/mol
LogP3.33
Rot. Bonds4

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

4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine (PubChem CID 126447837) has the molecular formula C16H16F4N4O and a molecular weight of 356.32 g/mol. Its IUPAC name is 4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
PubChem CID126447837
Molecular FormulaC16H16F4N4O
Molecular Weight356.32 g/mol
Exact Mass356.13
IUPAC Name4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc(C(F)(F)F)cc2F)cc([C@H]2CCOC2)n1
InChIInChI=1S/C16H16F4N4O/c17-12-5-11(16(18,19)20)2-1-9(12)7-22-14-6-13(23-15(21)24-14)10-3-4-25-8-10/h1-2,5-6,10H,3-4,7-8H2,(H3,21,22,23,24)/t10-/m0/s1
InChIKeyUQZRRGZTTYAAAD-JTQLQIEISA-N
XLogP3.33
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine (CID 126447837) is 4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine is Nc1nc(NCc2ccc(C(F)(F)F)cc2F)cc([C@H]2CCOC2)n1.
What is the InChIKey of 4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is UQZRRGZTTYAAAD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F4N4O/c17-12-5-11(16(18,19)20)2-1-9(12)7-22-14-6-13(23-15(21)24-14)10-3-4-25-8-10/h1-2,5-6,10H,3-4,7-8H2,(H3,21,22,23,24)/t10-/m0/s1.
What are the key properties of 4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 356.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 126447837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).