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

C20H22F3N5O — CID 162351862

IUPAC8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C20H22F3N5O/c1-13-12-25-18(26-15-4-2-14(3-5-15)20(21,22)23)27-16(13)28-10-7-19(8-11-28)6-9-24-17(19)29/h2-5,12H,6-11H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyQTQJXOCJIFAYFN-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.65
Rot. Bonds3

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

8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 162351862) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID162351862
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C20H22F3N5O/c1-13-12-25-18(26-15-4-2-14(3-5-15)20(21,22)23)27-16(13)28-10-7-19(8-11-28)6-9-24-17(19)29/h2-5,12H,6-11H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyQTQJXOCJIFAYFN-UHFFFAOYSA-N
XLogP3.65
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

C-1368
CID 9549303
2-cyano-4-(cyclohexylamino)-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108889
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108903
Imanixil
CID 216289
Pyrido[2,3-d]pyrimidin-7-one 11
CID 5330338
Pyrido[2,3-d]pyrimidin-7-one 25
CID 5330352
Pyrido[2,3-d]pyrimidin-7-one 27
CID 5330354
N-(3-((5-Cyclopropyl-2-((2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino)pyrimidin-4-yl)amino)propyl)cyclobutanecarboxamide
CID 59225335
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 25253525

Frequently Asked Questions

What is the IUPAC name of 8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 162351862) is 8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is Cc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1N1CCC2(CCNC2=O)CC1.
What is the InChIKey of 8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is QTQJXOCJIFAYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-13-12-25-18(26-15-4-2-14(3-5-15)20(21,22)23)27-16(13)28-10-7-19(8-11-28)6-9-24-17(19)29/h2-5,12H,6-11H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of 8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 405.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 162351862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).