azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone

C17H18F2N4O — CID 109313388

IUPACazepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(Nc2c(F)cccc2F)n1)N1CCCCCC1
InChIInChI=1S/C17H18F2N4O/c18-12-6-5-7-13(19)15(12)22-17-20-9-8-14(21-17)16(24)23-10-3-1-2-4-11-23/h5-9H,1-4,10-11H2,(H,20,21,22)
InChIKeyVZOQTTNLTUMXCH-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.51
Rot. Bonds3

About azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone

azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone (PubChem CID 109313388) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone
PubChem CID109313388
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Nameazepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(Nc2c(F)cccc2F)n1)N1CCCCCC1
InChIInChI=1S/C17H18F2N4O/c18-12-6-5-7-13(19)15(12)22-17-20-9-8-14(21-17)16(24)23-10-3-1-2-4-11-23/h5-9H,1-4,10-11H2,(H,20,21,22)
InChIKeyVZOQTTNLTUMXCH-UHFFFAOYSA-N
XLogP3.51
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(2,6-difluoroanilino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182712
[2-(2-ethyl-6-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297753
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109313350
[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298556
[2-(2-fluoroanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109309529
[2-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298574
N-[3-[[4-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109297792
pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109297787
[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297774
4-[2-(2-fluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302910
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone (CID 109313388) is azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone is O=C(c1ccnc(Nc2c(F)cccc2F)n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone?
The InChIKey is VZOQTTNLTUMXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O/c18-12-6-5-7-13(19)15(12)22-17-20-9-8-14(21-17)16(24)23-10-3-1-2-4-11-23/h5-9H,1-4,10-11H2,(H,20,21,22).
What are the key properties of azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone?
azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone has a molecular weight of 332.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109313388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).