7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one

C16H20N6O — CID 118745452

IUPAC7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one
SMILESCn1ccnc1CN1CCC2(CC(=O)N(c3cncnc3)C2)C1
InChIInChI=1S/C16H20N6O/c1-20-5-3-19-14(20)9-21-4-2-16(10-21)6-15(23)22(11-16)13-7-17-12-18-8-13/h3,5,7-8,12H,2,4,6,9-11H2,1H3
InChIKeyPWKSNVFDTVMBNE-UHFFFAOYSA-N
MW312.38 g/mol
LogP0.84
Rot. Bonds3

About 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one

7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 118745452) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID118745452
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one
SMILESCn1ccnc1CN1CCC2(CC(=O)N(c3cncnc3)C2)C1
InChIInChI=1S/C16H20N6O/c1-20-5-3-19-14(20)9-21-4-2-16(10-21)6-15(23)22(11-16)13-7-17-12-18-8-13/h3,5,7-8,12H,2,4,6,9-11H2,1H3
InChIKeyPWKSNVFDTVMBNE-UHFFFAOYSA-N
XLogP0.84
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one (CID 118745452) is 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one is Cn1ccnc1CN1CCC2(CC(=O)N(c3cncnc3)C2)C1.
What is the InChIKey of 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is PWKSNVFDTVMBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-20-5-3-19-14(20)9-21-4-2-16(10-21)6-15(23)22(11-16)13-7-17-12-18-8-13/h3,5,7-8,12H,2,4,6,9-11H2,1H3.
What are the key properties of 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one?
7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 312.38 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 118745452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).