4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C12H16F4N2O2 — CID 136890419

IUPAC4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1C(C)C
InChIInChI=1S/C12H16F4N2O2/c1-6(2)9-7(3)17-8(18-10(9)19)4-20-5-12(15,16)11(13)14/h6,11H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyXIEGIDQHXPCBMT-UHFFFAOYSA-N
MW296.26 g/mol
LogP2.62
Rot. Bonds6

About 4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890419) has the molecular formula C12H16F4N2O2 and a molecular weight of 296.26 g/mol. Its IUPAC name is 4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890419
Molecular FormulaC12H16F4N2O2
Molecular Weight296.26 g/mol
Exact Mass296.11
IUPAC Name4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1C(C)C
InChIInChI=1S/C12H16F4N2O2/c1-6(2)9-7(3)17-8(18-10(9)19)4-20-5-12(15,16)11(13)14/h6,11H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyXIEGIDQHXPCBMT-UHFFFAOYSA-N
XLogP2.62
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473473
4-hydroxy-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 113819704
2,4-dimethyl-5-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]-1H-pyrimidin-6-one
CID 136148420
5-ethyl-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842431
4-methyl-5-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842437
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136842440
5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136852734
4-amino-5-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890396
4-amino-5-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890399
4-amino-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890400
4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890406
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890409

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890419) is 4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is Cc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1C(C)C.
What is the InChIKey of 4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is XIEGIDQHXPCBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2/c1-6(2)9-7(3)17-8(18-10(9)19)4-20-5-12(15,16)11(13)14/h6,11H,4-5H2,1-3H3,(H,17,18,19).
What are the key properties of 4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 296.26 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).