(2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone

C17H18Cl2N4O2 — CID 134279418

IUPAC(2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone
SMILESCc1cc(C)nc(N2CCN(C(=O)c3cccc(Cl)c3Cl)CCO2)n1
InChIInChI=1S/C17H18Cl2N4O2/c1-11-10-12(2)21-17(20-11)23-7-6-22(8-9-25-23)16(24)13-4-3-5-14(18)15(13)19/h3-5,10H,6-9H2,1-2H3
InChIKeyRQPSKTILFMYMMB-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.29
Rot. Bonds2

About (2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone

(2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone (PubChem CID 134279418) has the molecular formula C17H18Cl2N4O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone
PubChem CID134279418
Molecular FormulaC17H18Cl2N4O2
Molecular Weight381.26 g/mol
Exact Mass380.08
IUPAC Name(2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone
SMILESCc1cc(C)nc(N2CCN(C(=O)c3cccc(Cl)c3Cl)CCO2)n1
InChIInChI=1S/C17H18Cl2N4O2/c1-11-10-12(2)21-17(20-11)23-7-6-22(8-9-25-23)16(24)13-4-3-5-14(18)15(13)19/h3-5,10H,6-9H2,1-2H3
InChIKeyRQPSKTILFMYMMB-UHFFFAOYSA-N
XLogP3.29
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-dichlorophenyl)-morpholin-4-ylmethanone
CID 1247473
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CID 55881568
[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone
CID 134279332
(2,3-dichlorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
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(2,3-dichlorophenyl)-[4-(2-methyl-6-phenylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 55800119
(2,3-dichlorophenyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133328039
(2,3-dichlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 47070210
(3-bromophenyl)-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]methanone
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CID 133371366
[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2,3-dichlorophenyl)methanone
CID 98010838
(2,3-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 86996550
2-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone (CID 134279418) is (2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone is Cc1cc(C)nc(N2CCN(C(=O)c3cccc(Cl)c3Cl)CCO2)n1.
What is the InChIKey of (2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone?
The InChIKey is RQPSKTILFMYMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2/c1-11-10-12(2)21-17(20-11)23-7-6-22(8-9-25-23)16(24)13-4-3-5-14(18)15(13)19/h3-5,10H,6-9H2,1-2H3.
What are the key properties of (2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone?
(2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone has a molecular weight of 381.26 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone is sourced from PubChem (CID 134279418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).