1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one

C22H21ClFN3O2 — CID 134290827

IUPAC1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one
SMILESC=C(C)c1ccc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C22H21ClFN3O2/c1-13(2)16-6-5-14(3)19(9-16)25-22-26-21(28)20(29-4)12-27(22)11-15-7-17(23)10-18(24)8-15/h5-10,12H,1,11H2,2-4H3,(H,25,26,28)
InChIKeyMPWYVSSCVYWTBP-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.18
Rot. Bonds6

About 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one

1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one (PubChem CID 134290827) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one
PubChem CID134290827
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one
SMILESC=C(C)c1ccc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C22H21ClFN3O2/c1-13(2)16-6-5-14(3)19(9-16)25-22-26-21(28)20(29-4)12-27(22)11-15-7-17(23)10-18(24)8-15/h5-10,12H,1,11H2,2-4H3,(H,25,26,28)
InChIKeyMPWYVSSCVYWTBP-UHFFFAOYSA-N
XLogP5.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one (CID 134290827) is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one is C=C(C)c1ccc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(Cl)c2)c1.
What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one?
The InChIKey is MPWYVSSCVYWTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-13(2)16-6-5-14(3)19(9-16)25-22-26-21(28)20(29-4)12-27(22)11-15-7-17(23)10-18(24)8-15/h5-10,12H,1,11H2,2-4H3,(H,25,26,28).
What are the key properties of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one?
1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one has a molecular weight of 413.88 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-prop-1-en-2-ylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).