8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

C25H27N5O2 — CID 162351830

IUPAC8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C25H27N5O2/c1-18-17-27-24(28-19-7-9-21(10-8-19)32-20-5-3-2-4-6-20)29-22(18)30-15-12-25(13-16-30)11-14-26-23(25)31/h2-10,17H,11-16H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyZMKLNNBIGBHZIR-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.43
Rot. Bonds5

About 8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 162351830) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID162351830
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C25H27N5O2/c1-18-17-27-24(28-19-7-9-21(10-8-19)32-20-5-3-2-4-6-20)29-22(18)30-15-12-25(13-16-30)11-14-26-23(25)31/h2-10,17H,11-16H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyZMKLNNBIGBHZIR-UHFFFAOYSA-N
XLogP4.43
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351862
8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351801
8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351821
1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888936
2-chloro-5-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 59174493
4-(4,4-dimethylpiperidin-1-yl)-N-ethyl-5-methylpyrimidin-2-amine
CID 80824282
(6S)-8-cyclopentyl-2-[4-[2-(dimethylamino)ethoxy]anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione
CID 154974255
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
N,N-dimethyl-4-[[5-methyl-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 67210638
2-N-(4-fluorophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112903553

Frequently Asked Questions

What is the IUPAC name of 8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 162351830) is 8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is Cc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1N1CCC2(CCNC2=O)CC1.
What is the InChIKey of 8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is ZMKLNNBIGBHZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-18-17-27-24(28-19-7-9-21(10-8-19)32-20-5-3-2-4-6-20)29-22(18)30-15-12-25(13-16-30)11-14-26-23(25)31/h2-10,17H,11-16H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of 8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 429.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-methyl-2-(4-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 162351830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).