4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one

C17H21F2N3O — CID 135434836

IUPAC4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one
SMILESCCCN(CCC)c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIInChI=1S/C17H21F2N3O/c1-3-8-22(9-4-2)17-20-12(11-16(23)21-17)10-13-14(18)6-5-7-15(13)19/h5-7,11H,3-4,8-10H2,1-2H3,(H,20,21,23)
InChIKeyXBVVSXJBMPPQSS-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.27
Rot. Bonds7

About 4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one (PubChem CID 135434836) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one
PubChem CID135434836
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one
SMILESCCCN(CCC)c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIInChI=1S/C17H21F2N3O/c1-3-8-22(9-4-2)17-20-12(11-16(23)21-17)10-13-14(18)6-5-7-15(13)19/h5-7,11H,3-4,8-10H2,1-2H3,(H,20,21,23)
InChIKeyXBVVSXJBMPPQSS-UHFFFAOYSA-N
XLogP3.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one (CID 135434836) is 4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one is CCCN(CCC)c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one?
The InChIKey is XBVVSXJBMPPQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-3-8-22(9-4-2)17-20-12(11-16(23)21-17)10-13-14(18)6-5-7-15(13)19/h5-7,11H,3-4,8-10H2,1-2H3,(H,20,21,23).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one has a molecular weight of 321.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135434836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).