2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one

C33H41FN6O2 — CID 123361026

IUPAC2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one
SMILESCCC(C)CC(C)(C)C(=O)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O
InChIInChI=1S/C33H41FN6O2/c1-6-23(2)21-33(3,4)30(42)40-29(41)15-18-35-31(40)37(5)26-16-19-38(20-17-26)32-36-27-9-7-8-10-28(27)39(32)22-24-11-13-25(34)14-12-24/h7-15,18,23,26H,6,16-17,19-22H2,1-5H3
InChIKeyDNXDQYMBCXQNDC-UHFFFAOYSA-N
MW572.73 g/mol
LogP5.99
Rot. Bonds9

About 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one (PubChem CID 123361026) has the molecular formula C33H41FN6O2 and a molecular weight of 572.73 g/mol. Its IUPAC name is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one
PubChem CID123361026
Molecular FormulaC33H41FN6O2
Molecular Weight572.73 g/mol
Exact Mass572.33
IUPAC Name2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one
SMILESCCC(C)CC(C)(C)C(=O)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O
InChIInChI=1S/C33H41FN6O2/c1-6-23(2)21-33(3,4)30(42)40-29(41)15-18-35-31(40)37(5)26-16-19-38(20-17-26)32-36-27-9-7-8-10-28(27)39(32)22-24-11-13-25(34)14-12-24/h7-15,18,23,26H,6,16-17,19-22H2,1-5H3
InChIKeyDNXDQYMBCXQNDC-UHFFFAOYSA-N
XLogP5.99
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,3,3-tetramethylbutanoyl)pyrimidin-4-one
CID 130218232
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidine-1-carboxamide
CID 123348502
3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one
CID 58579319
1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate
CID 91421616
[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
CID 58096707
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]pyrimidin-4-one
CID 58579090
[1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] N-(2,3-dimethylbutan-2-yl)-N-ethylcarbamate
CID 155014263
[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl butanoate
CID 50906602
[1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]-2-methylpropyl] butanoate
CID 58096714
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one
CID 155014230
[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl N-methyl-N-pent-1-en-2-ylcarbamate
CID 88993326
[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate
CID 58096514

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one?
The IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one (CID 123361026) is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one.
What is the SMILES notation for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one?
The canonical SMILES for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one is CCC(C)CC(C)(C)C(=O)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O.
What is the InChIKey of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one?
The InChIKey is DNXDQYMBCXQNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN6O2/c1-6-23(2)21-33(3,4)30(42)40-29(41)15-18-35-31(40)37(5)26-16-19-38(20-17-26)32-36-27-9-7-8-10-28(27)39(32)22-24-11-13-25(34)14-12-24/h7-15,18,23,26H,6,16-17,19-22H2,1-5H3.
What are the key properties of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one?
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one has a molecular weight of 572.73 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 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]-3-(2,2,4-trimethylhexanoyl)pyrimidin-4-one is sourced from PubChem (CID 123361026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).