8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C26H31N7O5 — CID 118881047

IUPAC8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCC4(CC3)NC(=O)NC4=O)n2)c1
InChIInChI=1S/C26H31N7O5/c1-15-22(16(2)38-32-15)20-12-21(33-9-7-26(8-10-33)24(35)30-25(36)31-26)29-23(28-20)17-5-4-6-19(11-17)37-14-18(34)13-27-3/h4-6,11-12,18,27,34H,7-10,13-14H2,1-3H3,(H2,30,31,35,36)
InChIKeyOJZBGQCPZPUBSS-UHFFFAOYSA-N
MW521.58 g/mol
LogP1.55
Rot. Bonds8

About 8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 118881047) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is 8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID118881047
Molecular FormulaC26H31N7O5
Molecular Weight521.58 g/mol
Exact Mass521.24
IUPAC Name8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCC4(CC3)NC(=O)NC4=O)n2)c1
InChIInChI=1S/C26H31N7O5/c1-15-22(16(2)38-32-15)20-12-21(33-9-7-26(8-10-33)24(35)30-25(36)31-26)29-23(28-20)17-5-4-6-19(11-17)37-14-18(34)13-27-3/h4-6,11-12,18,27,34H,7-10,13-14H2,1-3H3,(H2,30,31,35,36)
InChIKeyOJZBGQCPZPUBSS-UHFFFAOYSA-N
XLogP1.55
TPSA154.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 118881047) is 8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCC4(CC3)NC(=O)NC4=O)n2)c1.
What is the InChIKey of 8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is OJZBGQCPZPUBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-15-22(16(2)38-32-15)20-12-21(33-9-7-26(8-10-33)24(35)30-25(36)31-26)29-23(28-20)17-5-4-6-19(11-17)37-14-18(34)13-27-3/h4-6,11-12,18,27,34H,7-10,13-14H2,1-3H3,(H2,30,31,35,36).
What are the key properties of 8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 521.58 g/mol, XLogP of 1.55, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 118881047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).