7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C22H21FN4O2S — CID 118009416

IUPAC7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(-c3cncc(OC)c3)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O2S/c1-4-26(18-7-5-16(23)6-8-18)13-17-10-20(28)27-21(14(2)30-22(27)25-17)15-9-19(29-3)12-24-11-15/h5-12H,4,13H2,1-3H3
InChIKeyIDGNXMSHAFZFFB-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.30
Rot. Bonds6

About 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 118009416) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID118009416
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2c(-c3cncc(OC)c3)c(C)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O2S/c1-4-26(18-7-5-16(23)6-8-18)13-17-10-20(28)27-21(14(2)30-22(27)25-17)15-9-19(29-3)12-24-11-15/h5-12H,4,13H2,1-3H3
InChIKeyIDGNXMSHAFZFFB-UHFFFAOYSA-N
XLogP4.30
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 118009416) is 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1cc(=O)n2c(-c3cncc(OC)c3)c(C)sc2n1)c1ccc(F)cc1.
What is the InChIKey of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IDGNXMSHAFZFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-4-26(18-7-5-16(23)6-8-18)13-17-10-20(28)27-21(14(2)30-22(27)25-17)15-9-19(29-3)12-24-11-15/h5-12H,4,13H2,1-3H3.
What are the key properties of 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 424.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-ethyl-4-fluoroanilino)methyl]-3-(5-methoxy-3-pyridinyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 118009416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).