(6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one

C21H24ClN5O4 — CID 168850580

IUPAC(6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
SMILESO=C1C(/C(=N\O)c2nc(Cl)cc(-n3ccnc3)n2)CCC[C@@]12CCCCC21OCCO1
InChIInChI=1S/C21H24ClN5O4/c22-15-12-16(27-9-8-23-13-27)25-19(24-15)17(26-29)14-4-3-6-20(18(14)28)5-1-2-7-21(20)30-10-11-31-21/h8-9,12-14,29H,1-7,10-11H2/b26-17+/t14?,20-/m0/s1
InChIKeyMUZVDQWMUVNTNH-BJNXHCKOSA-N
MW445.91 g/mol
LogP3.17
Rot. Bonds3

About (6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one

(6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one (PubChem CID 168850580) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is (6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one.

Molecular Properties

Compound Name(6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
PubChem CID168850580
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC Name(6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
SMILESO=C1C(/C(=N\O)c2nc(Cl)cc(-n3ccnc3)n2)CCC[C@@]12CCCCC21OCCO1
InChIInChI=1S/C21H24ClN5O4/c22-15-12-16(27-9-8-23-13-27)25-19(24-15)17(26-29)14-4-3-6-20(18(14)28)5-1-2-7-21(20)30-10-11-31-21/h8-9,12-14,29H,1-7,10-11H2/b26-17+/t14?,20-/m0/s1
InChIKeyMUZVDQWMUVNTNH-BJNXHCKOSA-N
XLogP3.17
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850900
4-chloro-6-imidazol-1-yl-2-propylpyrimidine
CID 80945862
4-chloro-6-imidazol-1-yl-2-(trifluoromethyl)pyrimidine
CID 106768557
4-chloro-6-imidazol-1-yl-2-methylsulfanylpyrimidine;ethane
CID 142040016
2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid
CID 162750864
1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)azepane
CID 22488899
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
(7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168910820
1-[4-(4-imidazol-1-yl-6-methylpyrimidin-2-yl)piperidin-1-yl]ethanone
CID 95820895
2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 162750903
2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 167395997
methyl (2S,5R)-3-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167396014

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The IUPAC name of (6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one (CID 168850580) is (6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one.
What is the SMILES notation for (6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The canonical SMILES for (6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one is O=C1C(/C(=N\O)c2nc(Cl)cc(-n3ccnc3)n2)CCC[C@@]12CCCCC21OCCO1.
What is the InChIKey of (6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The InChIKey is MUZVDQWMUVNTNH-BJNXHCKOSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c22-15-12-16(27-9-8-23-13-27)25-19(24-15)17(26-29)14-4-3-6-20(18(14)28)5-1-2-7-21(20)30-10-11-31-21/h8-9,12-14,29H,1-7,10-11H2/b26-17+/t14?,20-/m0/s1.
What are the key properties of (6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
(6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one has a molecular weight of 445.91 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[(E)-C-(4-chloro-6-imidazol-1-ylpyrimidin-2-yl)-N-hydroxycarbonimidoyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one is sourced from PubChem (CID 168850580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).