azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone

C17H18F2N4O — CID 109355695

IUPACazepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone
SMILESO=C(c1cc(Nc2ccc(F)c(F)c2)ncn1)N1CCCCCC1
InChIInChI=1S/C17H18F2N4O/c18-13-6-5-12(9-14(13)19)22-16-10-15(20-11-21-16)17(24)23-7-3-1-2-4-8-23/h5-6,9-11H,1-4,7-8H2,(H,20,21,22)
InChIKeyOLFOXJCUIBTORS-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.51
Rot. Bonds3

About azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone

azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone (PubChem CID 109355695) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone
PubChem CID109355695
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Nameazepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone
SMILESO=C(c1cc(Nc2ccc(F)c(F)c2)ncn1)N1CCCCCC1
InChIInChI=1S/C17H18F2N4O/c18-13-6-5-12(9-14(13)19)22-16-10-15(20-11-21-16)17(24)23-7-3-1-2-4-8-23/h5-6,9-11H,1-4,7-8H2,(H,20,21,22)
InChIKeyOLFOXJCUIBTORS-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

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Related Compounds

[6-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341792
[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341728
[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350839
[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341750
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109355648
[6-(4-fluoroanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109343620
[6-(4-propan-2-yloxyanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341134
[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250086
[6-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341154
[6-(2,4-dimethylanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341708
azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone
CID 109355664

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone (CID 109355695) is azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone is O=C(c1cc(Nc2ccc(F)c(F)c2)ncn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone?
The InChIKey is OLFOXJCUIBTORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O/c18-13-6-5-12(9-14(13)19)22-16-10-15(20-11-21-16)17(24)23-7-3-1-2-4-8-23/h5-6,9-11H,1-4,7-8H2,(H,20,21,22).
What are the key properties of azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone?
azepan-1-yl-[6-(3,4-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-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109355695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).