(5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone

C17H20ClN3O3 — CID 97326179

IUPAC(5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
SMILESO=C(c1ncncc1Cl)N1CCCCC[C@H]1C[C@H](O)c1ccco1
InChIInChI=1S/C17H20ClN3O3/c18-13-10-19-11-20-16(13)17(23)21-7-3-1-2-5-12(21)9-14(22)15-6-4-8-24-15/h4,6,8,10-12,14,22H,1-3,5,7,9H2/t12-,14-/m0/s1
InChIKeyTYZQGIMHDYMTLZ-JSGCOSHPSA-N
MW349.82 g/mol
LogP3.23
Rot. Bonds4

About (5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone

(5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone (PubChem CID 97326179) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is (5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
PubChem CID97326179
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name(5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
SMILESO=C(c1ncncc1Cl)N1CCCCC[C@H]1C[C@H](O)c1ccco1
InChIInChI=1S/C17H20ClN3O3/c18-13-10-19-11-20-16(13)17(23)21-7-3-1-2-5-12(21)9-14(22)15-6-4-8-24-15/h4,6,8,10-12,14,22H,1-3,5,7,9H2/t12-,14-/m0/s1
InChIKeyTYZQGIMHDYMTLZ-JSGCOSHPSA-N
XLogP3.23
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone with MolForge

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Related Compounds

(5-chlorofuran-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240265
(5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 75387563
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 125131336
[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 97240212
[(2R)-2-(aminomethyl)piperidin-1-yl]-(5-chloropyrimidin-4-yl)methanone
CID 124700442
[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 75387551
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 97240205
(5R)-5-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240250
(5R)-5-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240251
(5R)-5-[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240252
(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240194
(5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240223

Frequently Asked Questions

What is the IUPAC name of (5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
The IUPAC name of (5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone (CID 97326179) is (5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone.
What is the SMILES notation for (5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
The canonical SMILES for (5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone is O=C(c1ncncc1Cl)N1CCCCC[C@H]1C[C@H](O)c1ccco1.
What is the InChIKey of (5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
The InChIKey is TYZQGIMHDYMTLZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c18-13-10-19-11-20-16(13)17(23)21-7-3-1-2-5-12(21)9-14(22)15-6-4-8-24-15/h4,6,8,10-12,14,22H,1-3,5,7,9H2/t12-,14-/m0/s1.
What are the key properties of (5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
(5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone has a molecular weight of 349.82 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone is sourced from PubChem (CID 97326179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).