6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide

C20H23FN4O2 — CID 110110360

IUPAC6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CC2CCCN(C(=O)Cc3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C20H23FN4O2/c21-16-5-3-15(4-6-16)11-19(26)25-8-1-2-14(7-9-25)10-17-12-18(20(22)27)24-13-23-17/h3-6,12-14H,1-2,7-11H2,(H2,22,27)
InChIKeySIXLPZBWVIVMRI-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.13
Rot. Bonds5

About 6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide

6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 110110360) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
PubChem CID110110360
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CC2CCCN(C(=O)Cc3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C20H23FN4O2/c21-16-5-3-15(4-6-16)11-19(26)25-8-1-2-14(7-9-25)10-17-12-18(20(22)27)24-13-23-17/h3-6,12-14H,1-2,7-11H2,(H2,22,27)
InChIKeySIXLPZBWVIVMRI-UHFFFAOYSA-N
XLogP2.13
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[(4R)-1-(cyclobutanecarbonyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124947519
6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124986245
6-[[1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110623
6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 125006773
2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 125017854
6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124989944
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124947582
2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124947573
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
(2S)-1-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 94821970
2-(4-fluorophenyl)-1-[4-(thiophen-2-ylmethyl)piperidin-1-yl]ethanone
CID 110289457

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide (CID 110110360) is 6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide is NC(=O)c1cc(CC2CCCN(C(=O)Cc3ccc(F)cc3)CC2)ncn1.
What is the InChIKey of 6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is SIXLPZBWVIVMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2/c21-16-5-3-15(4-6-16)11-19(26)25-8-1-2-14(7-9-25)10-17-12-18(20(22)27)24-13-23-17/h3-6,12-14H,1-2,7-11H2,(H2,22,27).
What are the key properties of 6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide?
6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 110110360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).