5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one

C14H19F3N4O2 — CID 143871204

IUPAC5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CCCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C14H19F3N4O2/c15-14(16,17)5-1-2-11-20-12(10(8-18)13(22)21-11)19-9-3-6-23-7-4-9/h8-9,18H,1-7H2,(H2,19,20,21,22)/b18-8+
InChIKeyYMEOZZFZUAZACK-QGMBQPNBSA-N
MW332.33 g/mol
LogP2.24
Rot. Bonds6

About 5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one

5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one (PubChem CID 143871204) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
PubChem CID143871204
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CCCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C14H19F3N4O2/c15-14(16,17)5-1-2-11-20-12(10(8-18)13(22)21-11)19-9-3-6-23-7-4-9/h8-9,18H,1-7H2,(H2,19,20,21,22)/b18-8+
InChIKeyYMEOZZFZUAZACK-QGMBQPNBSA-N
XLogP2.24
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 ≤ 52.24
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-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
CID 143871203
2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871216
5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
CID 143871264
5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136420835
5-methanimidoyl-2-(2-methylbutyl)-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 136445968
2-(cyclopropylmethyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136446018
5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one
CID 136953186
5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one
CID 143871164
2-(cyclopentylmethyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871174
5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871180

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one (CID 143871204) is 5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOCC2)nc(CCCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
The InChIKey is YMEOZZFZUAZACK-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c15-14(16,17)5-1-2-11-20-12(10(8-18)13(22)21-11)19-9-3-6-23-7-4-9/h8-9,18H,1-7H2,(H2,19,20,21,22)/b18-8+.
What are the key properties of 5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one has a molecular weight of 332.33 g/mol, XLogP of 2.24, 6 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-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).