amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol

C16H16F4N4O — CID 134320337

IUPACamino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESNC(O)c1cnc(NC2(c3ccc(F)cc3)CCC2)nc1C(F)(F)F
InChIInChI=1S/C16H16F4N4O/c17-10-4-2-9(3-5-10)15(6-1-7-15)24-14-22-8-11(13(21)25)12(23-14)16(18,19)20/h2-5,8,13,25H,1,6-7,21H2,(H,22,23,24)
InChIKeyGIZWWGKQHGTWJH-UHFFFAOYSA-N
MW356.32 g/mol
LogP3.08
Rot. Bonds4

About amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol

amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol (PubChem CID 134320337) has the molecular formula C16H16F4N4O and a molecular weight of 356.32 g/mol. Its IUPAC name is amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol.

Molecular Properties

Compound Nameamino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
PubChem CID134320337
Molecular FormulaC16H16F4N4O
Molecular Weight356.32 g/mol
Exact Mass356.13
IUPAC Nameamino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESNC(O)c1cnc(NC2(c3ccc(F)cc3)CCC2)nc1C(F)(F)F
InChIInChI=1S/C16H16F4N4O/c17-10-4-2-9(3-5-10)15(6-1-7-15)24-14-22-8-11(13(21)25)12(23-14)16(18,19)20/h2-5,8,13,25H,1,6-7,21H2,(H,22,23,24)
InChIKeyGIZWWGKQHGTWJH-UHFFFAOYSA-N
XLogP3.08
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The IUPAC name of amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol (CID 134320337) is amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol.
What is the SMILES notation for amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The canonical SMILES for amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol is NC(O)c1cnc(NC2(c3ccc(F)cc3)CCC2)nc1C(F)(F)F.
What is the InChIKey of amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The InChIKey is GIZWWGKQHGTWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O/c17-10-4-2-9(3-5-10)15(6-1-7-15)24-14-22-8-11(13(21)25)12(23-14)16(18,19)20/h2-5,8,13,25H,1,6-7,21H2,(H,22,23,24).
What are the key properties of amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol has a molecular weight of 356.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanol is sourced from PubChem (CID 134320337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).