2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one

C11H16F3N3O — CID 137016591

IUPAC2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H16F3N3O/c1-7(2)10-16-8(6-9(18)17-10)15-5-3-4-11(12,13)14/h6-7H,3-5H2,1-2H3,(H2,15,16,17,18)
InChIKeyCRHBEXRXJXEWNU-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.65
Rot. Bonds5

About 2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one

2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (PubChem CID 137016591) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
PubChem CID137016591
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H16F3N3O/c1-7(2)10-16-8(6-9(18)17-10)15-5-3-4-11(12,13)14/h6-7H,3-5H2,1-2H3,(H2,15,16,17,18)
InChIKeyCRHBEXRXJXEWNU-UHFFFAOYSA-N
XLogP2.65
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095568
2-(1-aminopropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103466
4-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283602
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136728227
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136728229
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136728234
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136728236
2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786687
2-cyclopropyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786691
2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786694
4-(propylamino)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802783
4-(ethylamino)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802785

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one (CID 137016591) is 2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is CC(C)c1nc(NCCCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
The InChIKey is CRHBEXRXJXEWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-7(2)10-16-8(6-9(18)17-10)15-5-3-4-11(12,13)14/h6-7H,3-5H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one?
2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one has a molecular weight of 263.26 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137016591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).