2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one

C25H27FN6O — CID 135463961

IUPAC2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H27FN6O/c1-17-15-23(33)29-24(27-17)30(2)20-11-13-31(14-12-20)25-28-21-5-3-4-6-22(21)32(25)16-18-7-9-19(26)10-8-18/h3-10,15,20H,11-14,16H2,1-2H3,(H,27,29,33)
InChIKeyMWEQCJBXIKBTGO-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.72
Rot. Bonds5

About 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135463961) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one
PubChem CID135463961
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H27FN6O/c1-17-15-23(33)29-24(27-17)30(2)20-11-13-31(14-12-20)25-28-21-5-3-4-6-22(21)32(25)16-18-7-9-19(26)10-8-18/h3-10,15,20H,11-14,16H2,1-2H3,(H,27,29,33)
InChIKeyMWEQCJBXIKBTGO-UHFFFAOYSA-N
XLogP3.72
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one (CID 135463961) is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is MWEQCJBXIKBTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-17-15-23(33)29-24(27-17)30(2)20-11-13-31(14-12-20)25-28-21-5-3-4-6-22(21)32(25)16-18-7-9-19(26)10-8-18/h3-10,15,20H,11-14,16H2,1-2H3,(H,27,29,33).
What are the key properties of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one?
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 446.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135463961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).