1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane

C13H21ClN4O — CID 66331346

IUPAC1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane
SMILESCCOc1cc(N2CCCN(CCCl)CC2)ncn1
InChIInChI=1S/C13H21ClN4O/c1-2-19-13-10-12(15-11-16-13)18-6-3-5-17(7-4-14)8-9-18/h10-11H,2-9H2,1H3
InChIKeyYXIOAAGQXVFPEH-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.63
Rot. Bonds5

About 1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane

1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane (PubChem CID 66331346) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane
PubChem CID66331346
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane
SMILESCCOc1cc(N2CCCN(CCCl)CC2)ncn1
InChIInChI=1S/C13H21ClN4O/c1-2-19-13-10-12(15-11-16-13)18-6-3-5-17(7-4-14)8-9-18/h10-11H,2-9H2,1H3
InChIKeyYXIOAAGQXVFPEH-UHFFFAOYSA-N
XLogP1.63
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]ethanamine
CID 66318119
1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane
CID 55184602
4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 91660988
1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane
CID 63587438
1-ethyl-4-[6-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,4-diazepane
CID 166231873
6-chloro-2-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133485271
4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine
CID 82702047
4-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyrimidine
CID 75510031
cyclopropyl-[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133498837
6-ethoxy-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
CID 66330187
4-[4-(2-bromoethyl)piperazin-1-yl]-6-methoxypyrimidine
CID 80673097
3-[[4-(6-ethoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenol
CID 86795904

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane (CID 66331346) is 1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane is CCOc1cc(N2CCCN(CCCl)CC2)ncn1.
What is the InChIKey of 1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane?
The InChIKey is YXIOAAGQXVFPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-2-19-13-10-12(15-11-16-13)18-6-3-5-17(7-4-14)8-9-18/h10-11H,2-9H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane?
1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane has a molecular weight of 284.79 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane is sourced from PubChem (CID 66331346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).