azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone

C18H21FN4O — CID 109257044

IUPACazepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2ccccc2F)nc1)N1CCCCCC1
InChIInChI=1S/C18H21FN4O/c19-16-8-4-3-7-14(16)11-20-18-21-12-15(13-22-18)17(24)23-9-5-1-2-6-10-23/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,21,22)
InChIKeyRZYHWQXVUFEFCC-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.24
Rot. Bonds4

About azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone

azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone (PubChem CID 109257044) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone
PubChem CID109257044
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Nameazepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2ccccc2F)nc1)N1CCCCCC1
InChIInChI=1S/C18H21FN4O/c19-16-8-4-3-7-14(16)11-20-18-21-12-15(13-22-18)17(24)23-9-5-1-2-6-10-23/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,21,22)
InChIKeyRZYHWQXVUFEFCC-UHFFFAOYSA-N
XLogP3.24
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-1-yl)-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone
CID 109254005
[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109257022
1-[4-[2-[2-(2-fluorophenyl)ethylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254624
[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249233
N-[(2-fluorophenyl)methyl]-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102853
[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253672
1-[4-[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254606
[2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 109255410
2-[(2-fluorophenyl)methylamino]-N-phenylpyrimidine-5-carboxamide
CID 109257045
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
2-(2-fluorophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159675
2-[(2-fluorophenyl)methylamino]-N-propylpyrimidine-5-carboxamide
CID 109246495

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone?
The IUPAC name of azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone (CID 109257044) is azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2ccccc2F)nc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone?
The InChIKey is RZYHWQXVUFEFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c19-16-8-4-3-7-14(16)11-20-18-21-12-15(13-22-18)17(24)23-9-5-1-2-6-10-23/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,21,22).
What are the key properties of azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone?
azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone has a molecular weight of 328.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 109257044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).