[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

C15H21ClN4O2 — CID 138386426

IUPAC[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C15H21ClN4O2/c16-13-10-17-15(18-11-13)20-5-1-4-19(6-7-20)14(21)12-2-8-22-9-3-12/h10-12H,1-9H2
InChIKeyGSKFAQLELJKKFS-UHFFFAOYSA-N
MW324.81 g/mol
LogP1.60
Rot. Bonds2

About [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 138386426) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
PubChem CID138386426
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Name[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C15H21ClN4O2/c16-13-10-17-15(18-11-13)20-5-1-4-19(6-7-20)14(21)12-2-8-22-9-3-12/h10-12H,1-9H2
InChIKeyGSKFAQLELJKKFS-UHFFFAOYSA-N
XLogP1.60
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499067
oxan-4-yl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334392
oxan-4-yl-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343062
[4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25268867
[4-(3-chlorophenyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 78802038
[4-(5-chloropyrimidin-2-yl)morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155799926
4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493390
4-(5-chloropyrimidin-2-yl)-1,4-oxazepane
CID 134160397
piperidin-1-yl-[1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53146162
[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25268514
[(2R)-1-(5-chloropyrimidin-2-yl)piperidin-2-yl]-morpholin-4-ylmethanone
CID 97055534
1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-(oxolan-2-yl)ethanone
CID 170221716

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (CID 138386426) is [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is GSKFAQLELJKKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2/c16-13-10-17-15(18-11-13)20-5-1-4-19(6-7-20)14(21)12-2-8-22-9-3-12/h10-12H,1-9H2.
What are the key properties of [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 324.81 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 138386426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).