8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C25H34N6O3S — CID 130201355

IUPAC8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCc1nc(N2CCS(=O)(=O)CC2)ncc1N1CC2(CCC(c3ccccc3)(N(C)C)CC2)NC1=O
InChIInChI=1S/C25H34N6O3S/c1-19-21(17-26-22(27-19)30-13-15-35(33,34)16-14-30)31-18-24(28-23(31)32)9-11-25(12-10-24,29(2)3)20-7-5-4-6-8-20/h4-8,17H,9-16,18H2,1-3H3,(H,28,32)
InChIKeyPEHQELLJAVVECA-UHFFFAOYSA-N
MW498.65 g/mol
LogP2.32
Rot. Bonds4

About 8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201355) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201355
Molecular FormulaC25H34N6O3S
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC Name8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCc1nc(N2CCS(=O)(=O)CC2)ncc1N1CC2(CCC(c3ccccc3)(N(C)C)CC2)NC1=O
InChIInChI=1S/C25H34N6O3S/c1-19-21(17-26-22(27-19)30-13-15-35(33,34)16-14-30)31-18-24(28-23(31)32)9-11-25(12-10-24,29(2)3)20-7-5-4-6-8-20/h4-8,17H,9-16,18H2,1-3H3,(H,28,32)
InChIKeyPEHQELLJAVVECA-UHFFFAOYSA-N
XLogP2.32
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one with MolForge

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Related Compounds

Urea deriv. 31
CID 5329837
Urea deriv. 35
CID 5329841
1-(methylsulfonyl)-N-(2-phenylpyrimidin-5-yl)spiro[indoline-3,4''-piperidine]-1''-carboxamide
CID 18004939
Urea deriv. 28
CID 5329834
1-{2-Methyl-6-[2-(5-methyl-4-phenyl-imidazol-1-yl)-ethanesulfonylmethyl]-phenyl}-3-pentyl-urea
CID 10345178
Urea deriv. 32
CID 5329838
4-[3-(1,1-Dioxothian-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
CID 44329237
1-Ethyl-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea;hydrochloride
CID 44532845
1-(methylsulfonyl)-N-(4-phenylpyrimidin-2-yl)spiro[indoline-3,4''-piperidine]-1''-carboxamide
CID 44573615
N-(4-(2-(4-(piperidin-1-ylmethyl)phenylamino)pyrimidin-4-yl)phenyl)methanesulfonamide
CID 46882471
N-(4-(2-(3-((4-methylpiperazin-1-yl)methyl)phenylamino)pyrimidin-4-yl)phenyl)methanesulfonamide
CID 46882542
N-(4-(2-(4-((4-methylpiperazin-1-yl)methyl)phenylamino)pyrimidin-4-yl)phenyl)methanesulfonamide
CID 46882589

Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201355) is 8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is Cc1nc(N2CCS(=O)(=O)CC2)ncc1N1CC2(CCC(c3ccccc3)(N(C)C)CC2)NC1=O.
What is the InChIKey of 8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is PEHQELLJAVVECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3S/c1-19-21(17-26-22(27-19)30-13-15-35(33,34)16-14-30)31-18-24(28-23(31)32)9-11-25(12-10-24,29(2)3)20-7-5-4-6-8-20/h4-8,17H,9-16,18H2,1-3H3,(H,28,32).
What are the key properties of 8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 498.65 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).