3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one

C18H22FN3O — CID 171343409

IUPAC3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one
SMILESCCN(Cc1cc(=O)n(CC2CC2)c(C)n1)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-3-21(17-8-6-15(19)7-9-17)12-16-10-18(23)22(13(2)20-16)11-14-4-5-14/h6-10,14H,3-5,11-12H2,1-2H3
InChIKeyHBDJBRHKKWTTAR-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.13
Rot. Bonds6

About 3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one

3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one (PubChem CID 171343409) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one
PubChem CID171343409
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one
SMILESCCN(Cc1cc(=O)n(CC2CC2)c(C)n1)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-3-21(17-8-6-15(19)7-9-17)12-16-10-18(23)22(13(2)20-16)11-14-4-5-14/h6-10,14H,3-5,11-12H2,1-2H3
InChIKeyHBDJBRHKKWTTAR-UHFFFAOYSA-N
XLogP3.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one (CID 171343409) is 3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one is CCN(Cc1cc(=O)n(CC2CC2)c(C)n1)c1ccc(F)cc1.
What is the InChIKey of 3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one?
The InChIKey is HBDJBRHKKWTTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-3-21(17-8-6-15(19)7-9-17)12-16-10-18(23)22(13(2)20-16)11-14-4-5-14/h6-10,14H,3-5,11-12H2,1-2H3.
What are the key properties of 3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one?
3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one has a molecular weight of 315.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-6-[(N-ethyl-4-fluoroanilino)methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 171343409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).