5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one

C22H28N4O2 — CID 97113994

IUPAC5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one
SMILESCCN1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3cnc[nH]c3=O)CC2)C1
InChIInChI=1S/C22H28N4O2/c1-2-25-14-18(17-6-4-3-5-7-17)12-22(15-25)8-10-26(11-9-22)21(28)19-13-23-16-24-20(19)27/h3-7,13,16,18H,2,8-12,14-15H2,1H3,(H,23,24,27)/t18-/m1/s1
InChIKeyIHFANAJBLSPIAA-GOSISDBHSA-N
MW380.49 g/mol
LogP2.50
Rot. Bonds3

About 5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one

5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one (PubChem CID 97113994) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one
PubChem CID97113994
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one
SMILESCCN1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3cnc[nH]c3=O)CC2)C1
InChIInChI=1S/C22H28N4O2/c1-2-25-14-18(17-6-4-3-5-7-17)12-22(15-25)8-10-26(11-9-22)21(28)19-13-23-16-24-20(19)27/h3-7,13,16,18H,2,8-12,14-15H2,1H3,(H,23,24,27)/t18-/m1/s1
InChIKeyIHFANAJBLSPIAA-GOSISDBHSA-N
XLogP2.50
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one (CID 97113994) is 5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one is CCN1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3cnc[nH]c3=O)CC2)C1.
What is the InChIKey of 5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is IHFANAJBLSPIAA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-25-14-18(17-6-4-3-5-7-17)12-22(15-25)8-10-26(11-9-22)21(28)19-13-23-16-24-20(19)27/h3-7,13,16,18H,2,8-12,14-15H2,1H3,(H,23,24,27)/t18-/m1/s1.
What are the key properties of 5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one?
5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 380.49 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 97113994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).