9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

C23H27N7O2 — CID 57406256

IUPAC9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESCc1cc(C)nc(N2CCC3(CC2)OCCN(Cc2n[nH]nc2-c2ccccc2)C3=O)n1
InChIInChI=1S/C23H27N7O2/c1-16-14-17(2)25-22(24-16)29-10-8-23(9-11-29)21(31)30(12-13-32-23)15-19-20(27-28-26-19)18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3,(H,26,27,28)
InChIKeyQPNZLYRYEUWZET-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.28
Rot. Bonds4

About 9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (PubChem CID 57406256) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
PubChem CID57406256
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESCc1cc(C)nc(N2CCC3(CC2)OCCN(Cc2n[nH]nc2-c2ccccc2)C3=O)n1
InChIInChI=1S/C23H27N7O2/c1-16-14-17(2)25-22(24-16)29-10-8-23(9-11-29)21(31)30(12-13-32-23)15-19-20(27-28-26-19)18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3,(H,26,27,28)
InChIKeyQPNZLYRYEUWZET-UHFFFAOYSA-N
XLogP2.28
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(4,6-dimethylpyrimidin-2-yl)-2-(1H-indol-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 57406617
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CID 131850054
9-(4,6-dimethylpyrimidin-2-yl)-4-[[1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 67979711
4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 67979527
8-(4,6-dimethylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 154829225
9-(4-methoxy-6-methylpyrimidin-2-yl)-4-[[5-(3-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 57405234
8-[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112922838
4,6-dimethyl-2-[4-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]pyrimidine
CID 84588620
1-(4,6-dimethylpyrimidin-2-yl)-4-phenylpiperidine-4-carbonitrile
CID 134713638
N-[(5-phenyl-2H-triazol-4-yl)methyl]morpholin-4-amine
CID 83010323
8-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112934777
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CID 97109976

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (CID 57406256) is 9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is Cc1cc(C)nc(N2CCC3(CC2)OCCN(Cc2n[nH]nc2-c2ccccc2)C3=O)n1.
What is the InChIKey of 9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The InChIKey is QPNZLYRYEUWZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-16-14-17(2)25-22(24-16)29-10-8-23(9-11-29)21(31)30(12-13-32-23)15-19-20(27-28-26-19)18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3,(H,26,27,28).
What are the key properties of 9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one has a molecular weight of 433.52 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-dimethylpyrimidin-2-yl)-4-[(5-phenyl-2H-triazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 57406256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).