[1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol

C18H25F3N6O — CID 163931778

IUPAC[1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol
SMILES[H]/N=C/c1ncc(C2N=CC=C(N3CCCC(CO)C3)N2)n1CC(C)C(F)(F)F
InChIInChI=1S/C18H25F3N6O/c1-12(18(19,20)21)9-27-14(8-24-16(27)7-22)17-23-5-4-15(25-17)26-6-2-3-13(10-26)11-28/h4-5,7-8,12-13,17,22,25,28H,2-3,6,9-11H2,1H3/b22-7+
InChIKeyCHOQPDARDZMBJL-QPJQQBGISA-N
MW398.43 g/mol
LogP2.30
Rot. Bonds6

About [1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol

[1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol (PubChem CID 163931778) has the molecular formula C18H25F3N6O and a molecular weight of 398.43 g/mol. Its IUPAC name is [1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol
PubChem CID163931778
Molecular FormulaC18H25F3N6O
Molecular Weight398.43 g/mol
Exact Mass398.20
IUPAC Name[1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol
SMILES[H]/N=C/c1ncc(C2N=CC=C(N3CCCC(CO)C3)N2)n1CC(C)C(F)(F)F
InChIInChI=1S/C18H25F3N6O/c1-12(18(19,20)21)9-27-14(8-24-16(27)7-22)17-23-5-4-15(25-17)26-6-2-3-13(10-26)11-28/h4-5,7-8,12-13,17,22,25,28H,2-3,6,9-11H2,1H3/b22-7+
InChIKeyCHOQPDARDZMBJL-QPJQQBGISA-N
XLogP2.30
TPSA89.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol (CID 163931778) is [1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol is [H]/N=C/c1ncc(C2N=CC=C(N3CCCC(CO)C3)N2)n1CC(C)C(F)(F)F.
What is the InChIKey of [1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol?
The InChIKey is CHOQPDARDZMBJL-QPJQQBGISA-N. The full InChI is InChI=1S/C18H25F3N6O/c1-12(18(19,20)21)9-27-14(8-24-16(27)7-22)17-23-5-4-15(25-17)26-6-2-3-13(10-26)11-28/h4-5,7-8,12-13,17,22,25,28H,2-3,6,9-11H2,1H3/b22-7+.
What are the key properties of [1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol?
[1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol has a molecular weight of 398.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-methanimidoyl-3-(3,3,3-trifluoro-2-methylpropyl)imidazol-4-yl]-1,2-dihydropyrimidin-6-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 163931778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).