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

C19H22N6O3 — CID 162351801

IUPAC8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C19H22N6O3/c1-13-12-21-18(22-14-2-4-15(5-3-14)25(27)28)23-16(13)24-10-7-19(8-11-24)6-9-20-17(19)26/h2-5,12H,6-11H2,1H3,(H,20,26)(H,21,22,23)
InChIKeyYOUQMOHIKRNATM-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.54
Rot. Bonds4

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

8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 162351801) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID162351801
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C19H22N6O3/c1-13-12-21-18(22-14-2-4-15(5-3-14)25(27)28)23-16(13)24-10-7-19(8-11-24)6-9-20-17(19)26/h2-5,12H,6-11H2,1H3,(H,20,26)(H,21,22,23)
InChIKeyYOUQMOHIKRNATM-UHFFFAOYSA-N
XLogP2.54
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351830
8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351821
4-(4,4-dimethylpiperidin-1-yl)-N-ethyl-5-methylpyrimidin-2-amine
CID 80824282
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
4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine
CID 155520281
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458
4-(4-ethyl-4-methylpiperidin-1-yl)-5-methyl-N-propylpyrimidin-2-amine
CID 80830988
(7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one
CID 90150620
4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 129216917
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
2-[3-(5-azaspiro[2.4]heptan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723756

Frequently Asked Questions

What is the IUPAC name of 8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 162351801) is 8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is Cc1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1N1CCC2(CCNC2=O)CC1.
What is the InChIKey of 8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is YOUQMOHIKRNATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-13-12-21-18(22-14-2-4-15(5-3-14)25(27)28)23-16(13)24-10-7-19(8-11-24)6-9-20-17(19)26/h2-5,12H,6-11H2,1H3,(H,20,26)(H,21,22,23).
What are the key properties of 8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 382.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 162351801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).