5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one

C18H19F3N4O2 — CID 143871242

IUPAC5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(Cc2ccccc2C(F)(F)F)[nH]c1=O
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)14-4-2-1-3-11(14)9-15-24-16(13(10-22)17(26)25-15)23-12-5-7-27-8-6-12/h1-4,10,12,22H,5-9H2,(H2,23,24,25,26)/b22-10+
InChIKeyOIGLOTNRDQMUSL-LSHDLFTRSA-N
MW380.37 g/mol
LogP2.97
Rot. Bonds5

About 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one

5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one (PubChem CID 143871242) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
PubChem CID143871242
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(Cc2ccccc2C(F)(F)F)[nH]c1=O
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)14-4-2-1-3-11(14)9-15-24-16(13(10-22)17(26)25-15)23-12-5-7-27-8-6-12/h1-4,10,12,22H,5-9H2,(H2,23,24,25,26)/b22-10+
InChIKeyOIGLOTNRDQMUSL-LSHDLFTRSA-N
XLogP2.97
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one (CID 143871242) is 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOCC2)nc(Cc2ccccc2C(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The InChIKey is OIGLOTNRDQMUSL-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c19-18(20,21)14-4-2-1-3-11(14)9-15-24-16(13(10-22)17(26)25-15)23-12-5-7-27-8-6-12/h1-4,10,12,22H,5-9H2,(H2,23,24,25,26)/b22-10+.
What are the key properties of 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one has a molecular weight of 380.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 143871242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).