2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

C22H32N6O — CID 70765160

IUPAC2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCCc1cnc(C)nc1N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1
InChIInChI=1S/C22H32N6O/c1-3-4-18-13-24-17(2)26-21(18)27-11-8-22(9-12-27)7-5-20(29)28(15-22)10-6-19-14-23-16-25-19/h13-14,16H,3-12,15H2,1-2H3,(H,23,25)
InChIKeyUBMVPGYHUULLJW-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.91
Rot. Bonds6

About 2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70765160) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70765160
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCCc1cnc(C)nc1N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1
InChIInChI=1S/C22H32N6O/c1-3-4-18-13-24-17(2)26-21(18)27-11-8-22(9-12-27)7-5-20(29)28(15-22)10-6-19-14-23-16-25-19/h13-14,16H,3-12,15H2,1-2H3,(H,23,25)
InChIKeyUBMVPGYHUULLJW-UHFFFAOYSA-N
XLogP2.91
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70765160) is 2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one is CCCc1cnc(C)nc1N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is UBMVPGYHUULLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-3-4-18-13-24-17(2)26-21(18)27-11-8-22(9-12-27)7-5-20(29)28(15-22)10-6-19-14-23-16-25-19/h13-14,16H,3-12,15H2,1-2H3,(H,23,25).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 396.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70765160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).