5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one

C13H17F3N4O2 — CID 143871148

IUPAC5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC2)nc(CC(C)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C13H17F3N4O2/c1-7(13(14,15)16)4-10-19-11(9(5-17)12(21)20-10)18-8-2-3-22-6-8/h5,7-8,17H,2-4,6H2,1H3,(H2,18,19,20,21)/b17-5+
InChIKeyOUQRXVCUHVUDTH-YAXRCOADSA-N
MW318.30 g/mol
LogP1.71
Rot. Bonds5

About 5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one

5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one (PubChem CID 143871148) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one
PubChem CID143871148
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC2)nc(CC(C)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C13H17F3N4O2/c1-7(13(14,15)16)4-10-19-11(9(5-17)12(21)20-10)18-8-2-3-22-6-8/h5,7-8,17H,2-4,6H2,1H3,(H2,18,19,20,21)/b17-5+
InChIKeyOUQRXVCUHVUDTH-YAXRCOADSA-N
XLogP1.71
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.71
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-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one (CID 143871148) is 5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOC2)nc(CC(C)C(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one?
The InChIKey is OUQRXVCUHVUDTH-YAXRCOADSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-7(13(14,15)16)4-10-19-11(9(5-17)12(21)20-10)18-8-2-3-22-6-8/h5,7-8,17H,2-4,6H2,1H3,(H2,18,19,20,21)/b17-5+.
What are the key properties of 5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one?
5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one has a molecular weight of 318.30 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).