cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone

C20H23FN4O — CID 155944743

IUPACcyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1cnc(N2CCCN(C(=O)C3CC3)CC2)nc1-c1ccccc1F
InChIInChI=1S/C20H23FN4O/c1-14-13-22-20(23-18(14)16-5-2-3-6-17(16)21)25-10-4-9-24(11-12-25)19(26)15-7-8-15/h2-3,5-6,13,15H,4,7-12H2,1H3
InChIKeyCHEZLVIBHZPMIK-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.04
Rot. Bonds3

About cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 155944743) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
PubChem CID155944743
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Namecyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1cnc(N2CCCN(C(=O)C3CC3)CC2)nc1-c1ccccc1F
InChIInChI=1S/C20H23FN4O/c1-14-13-22-20(23-18(14)16-5-2-3-6-17(16)21)25-10-4-9-24(11-12-25)19(26)15-7-8-15/h2-3,5-6,13,15H,4,7-12H2,1H3
InChIKeyCHEZLVIBHZPMIK-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane
CID 103279650
1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122106469
cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
CID 134710071
[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499067
[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 46063841
4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 166183140
azetidin-1-yl(cyclopropyl)methanone;1,3-difluoro-2-phenylbenzene;methanamine
CID 169240371
cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 165435392
cyclopropyl-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone
CID 113081215
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-fluorophenyl)pyrimidine-5-carboxylic acid
CID 159934380

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone (CID 155944743) is cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone is Cc1cnc(N2CCCN(C(=O)C3CC3)CC2)nc1-c1ccccc1F.
What is the InChIKey of cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is CHEZLVIBHZPMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O/c1-14-13-22-20(23-18(14)16-5-2-3-6-17(16)21)25-10-4-9-24(11-12-25)19(26)15-7-8-15/h2-3,5-6,13,15H,4,7-12H2,1H3.
What are the key properties of cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 354.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 155944743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).