(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone

C13H18ClN3O2 — CID 62061026

IUPAC(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCCOCC2)n1
InChIInChI=1S/C13H18ClN3O2/c1-9(2)12-15-8-10(14)11(16-12)13(18)17-4-3-6-19-7-5-17/h8-9H,3-7H2,1-2H3
InChIKeySIKJPGDRSQIADT-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.12
Rot. Bonds2

About (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone

(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 62061026) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone
PubChem CID62061026
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCCOCC2)n1
InChIInChI=1S/C13H18ClN3O2/c1-9(2)12-15-8-10(14)11(16-12)13(18)17-4-3-6-19-7-5-17/h8-9H,3-7H2,1-2H3
InChIKeySIKJPGDRSQIADT-UHFFFAOYSA-N
XLogP2.12
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
CID 62021698
(5-hydrazinyl-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone
CID 62966621
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 62089029
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(2-methylmorpholin-4-yl)methanone
CID 47459227
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 55032845
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 62086699
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 56821641
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CID 62087401
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile
CID 49061113
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxamide
CID 62088855
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone;hydrochloride
CID 119592986
[2-(4-chlorophenyl)morpholin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
CID 86859216

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone (CID 62061026) is (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone is CC(C)c1ncc(Cl)c(C(=O)N2CCCOCC2)n1.
What is the InChIKey of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is SIKJPGDRSQIADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-9(2)12-15-8-10(14)11(16-12)13(18)17-4-3-6-19-7-5-17/h8-9H,3-7H2,1-2H3.
What are the key properties of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone?
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 283.76 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62061026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).