5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide

C20H25N5O2 — CID 153085217

IUPAC5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
SMILES[H]/N=C(\N)CC(=O)CCc1cccc(-c2cnc(N3CCCOCC3)nc2)c1
InChIInChI=1S/C20H25N5O2/c21-19(22)12-18(26)6-5-15-3-1-4-16(11-15)17-13-23-20(24-14-17)25-7-2-9-27-10-8-25/h1,3-4,11,13-14H,2,5-10,12H2,(H3,21,22)
InChIKeyVOBPFNWJFDVGMQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.20
Rot. Bonds7

About 5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide

5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide (PubChem CID 153085217) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide.

Molecular Properties

Compound Name5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
PubChem CID153085217
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
SMILES[H]/N=C(\N)CC(=O)CCc1cccc(-c2cnc(N3CCCOCC3)nc2)c1
InChIInChI=1S/C20H25N5O2/c21-19(22)12-18(26)6-5-15-3-1-4-16(11-15)17-13-23-20(24-14-17)25-7-2-9-27-10-8-25/h1,3-4,11,13-14H,2,5-10,12H2,(H3,21,22)
InChIKeyVOBPFNWJFDVGMQ-UHFFFAOYSA-N
XLogP2.20
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 148605981
5-[3-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 147693887
2-[4-[5-[3-(5-amino-5-imino-3-oxopentyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 152860867
3-oxo-5-[3-[2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]pentanimidamide
CID 152789796
3-oxo-5-[3-[2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]pentanimidamide
CID 161222794
5-[3-[2-[2-hydroxyethyl(methyl)amino]pyrimidin-5-yl]phenyl]-3-oxopentanimidamide
CID 147606694
ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one
CID 156729078
2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide
CID 70572864
2-[3-(2-aminopyrimidin-5-yl)phenyl]-N-[(2-morpholin-4-ylphenyl)methyl]acetamide
CID 71070899
4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide
CID 118132495
2-amino-N-methyl-N-[[3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide
CID 70572030
1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132405

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide?
The IUPAC name of 5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide (CID 153085217) is 5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide.
What is the SMILES notation for 5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide?
The canonical SMILES for 5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide is [H]/N=C(\N)CC(=O)CCc1cccc(-c2cnc(N3CCCOCC3)nc2)c1.
What is the InChIKey of 5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide?
The InChIKey is VOBPFNWJFDVGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c21-19(22)12-18(26)6-5-15-3-1-4-16(11-15)17-13-23-20(24-14-17)25-7-2-9-27-10-8-25/h1,3-4,11,13-14H,2,5-10,12H2,(H3,21,22).
What are the key properties of 5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide?
5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide has a molecular weight of 367.45 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(1,4-oxazepan-4-yl)pyrimidin-5-yl]phenyl]-3-oxopentanimidamide is sourced from PubChem (CID 153085217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).