1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane

C16H18Cl2N4O — CID 175982328

IUPAC1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane
SMILESClc1cccc(Cl)c1COc1cnc(N2CCCNCC2)nc1
InChIInChI=1S/C16H18Cl2N4O/c17-14-3-1-4-15(18)13(14)11-23-12-9-20-16(21-10-12)22-7-2-5-19-6-8-22/h1,3-4,9-10,19H,2,5-8,11H2
InChIKeyGMNNTDLLAPCZPM-UHFFFAOYSA-N
MW353.25 g/mol
LogP3.16
Rot. Bonds4

About 1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane

1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane (PubChem CID 175982328) has the molecular formula C16H18Cl2N4O and a molecular weight of 353.25 g/mol. Its IUPAC name is 1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane
PubChem CID175982328
Molecular FormulaC16H18Cl2N4O
Molecular Weight353.25 g/mol
Exact Mass352.09
IUPAC Name1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane
SMILESClc1cccc(Cl)c1COc1cnc(N2CCCNCC2)nc1
InChIInChI=1S/C16H18Cl2N4O/c17-14-3-1-4-15(18)13(14)11-23-12-9-20-16(21-10-12)22-7-2-5-19-6-8-22/h1,3-4,9-10,19H,2,5-8,11H2
InChIKeyGMNNTDLLAPCZPM-UHFFFAOYSA-N
XLogP3.16
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane
CID 141432836
5-(2-chlorophenoxy)-2-piperazin-1-ylpyrimidine
CID 117224579
5-[(4-fluorophenyl)methoxy]-2-piperazin-1-ylpyrimidine
CID 157163231
5-[(3-fluorophenyl)methoxy]-2-piperazin-1-ylpyrimidine;hydrochloride
CID 172704463
1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane
CID 117224594
5-[(4-fluorophenyl)methoxy]-2-piperazin-1-ylpyrimidine;hydrochloride
CID 172813583
2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol
CID 117224602
2-[(2,6-dichlorophenyl)methoxy]-4-piperazin-1-ylpyrimidine
CID 141073554
(2S)-4-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-2-(trifluoromethyl)morpholine
CID 174289380
5-[(2,6-dichlorophenyl)methoxy]-2-methylpyrimidine
CID 170608959
4-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]piperazine-1-carboxamide
CID 170608664
1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane
CID 116976383

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane (CID 175982328) is 1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane is Clc1cccc(Cl)c1COc1cnc(N2CCCNCC2)nc1.
What is the InChIKey of 1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is GMNNTDLLAPCZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O/c17-14-3-1-4-15(18)13(14)11-23-12-9-20-16(21-10-12)22-7-2-5-19-6-8-22/h1,3-4,9-10,19H,2,5-8,11H2.
What are the key properties of 1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane?
1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 353.25 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 175982328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).