4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

C20H25IN6O — CID 177194785

IUPAC4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCNc1cc(N2CCC3(CC2)CN(c2ccc(CI)cc2)CC(=O)N3)ncn1
InChIInChI=1S/C20H25IN6O/c1-22-17-10-18(24-14-23-17)26-8-6-20(7-9-26)13-27(12-19(28)25-20)16-4-2-15(11-21)3-5-16/h2-5,10,14H,6-9,11-13H2,1H3,(H,25,28)(H,22,23,24)
InChIKeyYAJVWLXQOKREGU-UHFFFAOYSA-N
MW492.37 g/mol
LogP2.43
Rot. Bonds4

About 4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 177194785) has the molecular formula C20H25IN6O and a molecular weight of 492.37 g/mol. Its IUPAC name is 4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
PubChem CID177194785
Molecular FormulaC20H25IN6O
Molecular Weight492.37 g/mol
Exact Mass492.11
IUPAC Name4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCNc1cc(N2CCC3(CC2)CN(c2ccc(CI)cc2)CC(=O)N3)ncn1
InChIInChI=1S/C20H25IN6O/c1-22-17-10-18(24-14-23-17)26-8-6-20(7-9-26)13-27(12-19(28)25-20)16-4-2-15(11-21)3-5-16/h2-5,10,14H,6-9,11-13H2,1H3,(H,25,28)(H,22,23,24)
InChIKeyYAJVWLXQOKREGU-UHFFFAOYSA-N
XLogP2.43
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanamide;ethane;3-[7-(methylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;sulfane
CID 170590655
4-methyl-1-[6-(methylamino)pyrimidin-4-yl]piperidin-4-ol
CID 81109322
6-(4,4-dimethylpiperidin-1-yl)-N-methylpyrimidin-4-amine
CID 80823841
N-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 80754206
1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide
CID 177194610
4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one;hydrochloride
CID 166132583
3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174281279
6-(1,3-dihydroisoindol-2-yl)-N-methylpyrimidin-4-amine
CID 80822585
9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 171627790
1-methyl-4-[6-[(4-pyrazol-1-ylphenyl)methylamino]pyrimidin-4-yl]piperazin-2-one
CID 133489692
2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylacetamide
CID 171627675
4-[6-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione
CID 80855501

Frequently Asked Questions

What is the IUPAC name of 4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one (CID 177194785) is 4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one is CNc1cc(N2CCC3(CC2)CN(c2ccc(CI)cc2)CC(=O)N3)ncn1.
What is the InChIKey of 4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is YAJVWLXQOKREGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN6O/c1-22-17-10-18(24-14-23-17)26-8-6-20(7-9-26)13-27(12-19(28)25-20)16-4-2-15(11-21)3-5-16/h2-5,10,14H,6-9,11-13H2,1H3,(H,25,28)(H,22,23,24).
What are the key properties of 4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 492.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(iodomethyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 177194785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).