2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide

C25H26FN7O2 — CID 123348502

IUPAC2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide
SMILESCN(c1nccc(=O)n1C(N)=O)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN7O2/c1-30(24-28-13-10-22(34)33(24)23(27)35)19-11-14-31(15-12-19)25-29-20-4-2-3-5-21(20)32(25)16-17-6-8-18(26)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H2,27,35)
InChIKeyMLCQEOMVBNJPFZ-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.81
Rot. Bonds5

About 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide (PubChem CID 123348502) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide.

Molecular Properties

Compound Name2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide
PubChem CID123348502
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide
SMILESCN(c1nccc(=O)n1C(N)=O)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN7O2/c1-30(24-28-13-10-22(34)33(24)23(27)35)19-11-14-31(15-12-19)25-29-20-4-2-3-5-21(20)32(25)16-17-6-8-18(26)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H2,27,35)
InChIKeyMLCQEOMVBNJPFZ-UHFFFAOYSA-N
XLogP2.81
TPSA102.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-6-oxopyrimidine-1-carboxamide?
The IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide (CID 123348502) is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide.
What is the SMILES notation for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide?
The canonical SMILES for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide is CN(c1nccc(=O)n1C(N)=O)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide?
The InChIKey is MLCQEOMVBNJPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-30(24-28-13-10-22(34)33(24)23(27)35)19-11-14-31(15-12-19)25-29-20-4-2-3-5-21(20)32(25)16-17-6-8-18(26)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H2,27,35).
What are the key properties of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide?
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-6-oxopyrimidine-1-carboxamide is sourced from PubChem (CID 123348502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).