5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one

C25H25FN6O2 — CID 23449918

IUPAC5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
SMILESCn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n1N1CCOCC1
InChIInChI=1S/C25H25FN6O2/c1-30-24(33)22(19-7-9-20(26)10-8-19)23(32(30)31-13-15-34-16-14-31)21-11-12-27-25(29-21)28-17-18-5-3-2-4-6-18/h2-12H,13-17H2,1H3,(H,27,28,29)
InChIKeyOOFHLHMNDSBWAW-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.03
Rot. Bonds6

About 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one

5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one (PubChem CID 23449918) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one.

Molecular Properties

Compound Name5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
PubChem CID23449918
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
SMILESCn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n1N1CCOCC1
InChIInChI=1S/C25H25FN6O2/c1-30-24(33)22(19-7-9-20(26)10-8-19)23(32(30)31-13-15-34-16-14-31)21-11-12-27-25(29-21)28-17-18-5-3-2-4-6-18/h2-12H,13-17H2,1H3,(H,27,28,29)
InChIKeyOOFHLHMNDSBWAW-UHFFFAOYSA-N
XLogP3.03
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one?
The IUPAC name of 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one (CID 23449918) is 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one.
What is the SMILES notation for 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one?
The canonical SMILES for 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one is Cn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n1N1CCOCC1.
What is the InChIKey of 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one?
The InChIKey is OOFHLHMNDSBWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-30-24(33)22(19-7-9-20(26)10-8-19)23(32(30)31-13-15-34-16-14-31)21-11-12-27-25(29-21)28-17-18-5-3-2-4-6-18/h2-12H,13-17H2,1H3,(H,27,28,29).
What are the key properties of 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one?
5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one has a molecular weight of 460.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one is sourced from PubChem (CID 23449918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).