5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one

C14H19F3N4O2 — CID 143871203

IUPAC5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC2)nc(CC(CC)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C14H19F3N4O2/c1-2-8(14(15,16)17)5-11-20-12(10(6-18)13(22)21-11)19-9-3-4-23-7-9/h6,8-9,18H,2-5,7H2,1H3,(H2,19,20,21,22)/b18-6+
InChIKeyONOWRNVNKPMLED-NGYBGAFCSA-N
MW332.33 g/mol
LogP2.10
Rot. Bonds6

About 5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one

5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one (PubChem CID 143871203) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
PubChem CID143871203
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC2)nc(CC(CC)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C14H19F3N4O2/c1-2-8(14(15,16)17)5-11-20-12(10(6-18)13(22)21-11)19-9-3-4-23-7-9/h6,8-9,18H,2-5,7H2,1H3,(H2,19,20,21,22)/b18-6+
InChIKeyONOWRNVNKPMLED-NGYBGAFCSA-N
XLogP2.10
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methanimidoyl-4-(oxolan-3-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one
CID 143871148
5-methanimidoyl-4-(oxan-4-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one
CID 143871188
5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
CID 143871204
5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
CID 143871264
2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
CID 136420837
5-methanimidoyl-2-(2-methylbutyl)-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 136445968
5-methanimidoyl-2-(2-methylpropyl)-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 136467704
5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
CID 143871151
5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
CID 143871169
5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871180
2-(2-ethylbutyl)-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
CID 143871205
5-methanimidoyl-2-(2-methylbutyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871225

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one (CID 143871203) is 5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOC2)nc(CC(CC)C(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one?
The InChIKey is ONOWRNVNKPMLED-NGYBGAFCSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-2-8(14(15,16)17)5-11-20-12(10(6-18)13(22)21-11)19-9-3-4-23-7-9/h6,8-9,18H,2-5,7H2,1H3,(H2,19,20,21,22)/b18-6+.
What are the key properties of 5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one?
5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one has a molecular weight of 332.33 g/mol, XLogP of 2.10, 6 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-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 143871203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).