(6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

C21H30N6O — CID 97121302

IUPAC(6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCc1cc(N2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)nc(C)n1
InChIInChI=1S/C21H30N6O/c1-3-17-11-19(25-16(2)24-17)26-9-4-7-21(13-26)8-5-20(28)27(14-21)10-6-18-12-22-15-23-18/h11-12,15H,3-10,13-14H2,1-2H3,(H,22,23)/t21-/m1/s1
InChIKeyZPNMXFRRYCSUMG-OAQYLSRUSA-N
MW382.51 g/mol
LogP2.52
Rot. Bonds5

About (6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

(6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97121302) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is (6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97121302
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name(6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCc1cc(N2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)nc(C)n1
InChIInChI=1S/C21H30N6O/c1-3-17-11-19(25-16(2)24-17)26-9-4-7-21(13-26)8-5-20(28)27(14-21)10-6-18-12-22-15-23-18/h11-12,15H,3-10,13-14H2,1-2H3,(H,22,23)/t21-/m1/s1
InChIKeyZPNMXFRRYCSUMG-OAQYLSRUSA-N
XLogP2.52
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 97121302) is (6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is CCc1cc(N2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)nc(C)n1.
What is the InChIKey of (6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZPNMXFRRYCSUMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H30N6O/c1-3-17-11-19(25-16(2)24-17)26-9-4-7-21(13-26)8-5-20(28)27(14-21)10-6-18-12-22-15-23-18/h11-12,15H,3-10,13-14H2,1-2H3,(H,22,23)/t21-/m1/s1.
What are the key properties of (6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
(6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 382.51 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97121302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).