5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one

C15H18FN3O — CID 129014564

IUPAC5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one
SMILESCn1c(Nc2ccc(F)cc2)ncc(C(C)(C)C)c1=O
InChIInChI=1S/C15H18FN3O/c1-15(2,3)12-9-17-14(19(4)13(12)20)18-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H,17,18)
InChIKeyVXGXWBPNPAARQM-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.96
Rot. Bonds2

About 5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one

5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one (PubChem CID 129014564) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one
PubChem CID129014564
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one
SMILESCn1c(Nc2ccc(F)cc2)ncc(C(C)(C)C)c1=O
InChIInChI=1S/C15H18FN3O/c1-15(2,3)12-9-17-14(19(4)13(12)20)18-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H,17,18)
InChIKeyVXGXWBPNPAARQM-UHFFFAOYSA-N
XLogP2.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one
CID 154206202
N-(4-fluorophenyl)-6-methylpyridin-3-amine
CID 141340358
5-tert-butyl-N-(4-fluorophenyl)-1H-pyrazol-3-amine
CID 68993437
N-(4-fluorophenyl)-5-methyl-1H-imidazol-2-amine
CID 106558727
2-(4-fluoroanilino)-3-methyl-5-[5-(11,14,17-trioxa-2-azatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-4-yloxy)-2-pyridinyl]pyrimidin-4-one
CID 123556044
3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340508
3-(4-fluoroanilino)-1-methyl-4-phenylquinolin-2-one
CID 45123270
6-(4-fluorophenyl)-3-(2-hydroxypropan-2-yl)-1-methylpyridin-2-one
CID 82519641
N-(4-fluorophenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
CID 118262333
9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one
CID 90358834
N-(4-fluorophenyl)-1-methyl-2-pyridin-3-ylpyrrolo[3,2-c]pyridin-4-amine
CID 71729576
N-(4-fluorophenyl)-4-methyl-1-phenylimidazol-2-amine
CID 106558735

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one?
The IUPAC name of 5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one (CID 129014564) is 5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one?
The canonical SMILES for 5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one is Cn1c(Nc2ccc(F)cc2)ncc(C(C)(C)C)c1=O.
What is the InChIKey of 5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one?
The InChIKey is VXGXWBPNPAARQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-15(2,3)12-9-17-14(19(4)13(12)20)18-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H,17,18).
What are the key properties of 5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one?
5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one has a molecular weight of 275.33 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-fluoroanilino)-3-methylpyrimidin-4-one is sourced from PubChem (CID 129014564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).