2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide

C17H25ClN4O3S — CID 42764033

IUPAC2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1nc(Cl)cc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C17H25ClN4O3S/c1-12(2)10-19-15(23)11-26-16-20-13(18)9-14(21-16)22-5-3-17(4-6-22)24-7-8-25-17/h9,12H,3-8,10-11H2,1-2H3,(H,19,23)
InChIKeyMULWCZMBIJFLJW-UHFFFAOYSA-N
MW400.93 g/mol
LogP2.34
Rot. Bonds6

About 2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide

2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide (PubChem CID 42764033) has the molecular formula C17H25ClN4O3S and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
PubChem CID42764033
Molecular FormulaC17H25ClN4O3S
Molecular Weight400.93 g/mol
Exact Mass400.13
IUPAC Name2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1nc(Cl)cc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C17H25ClN4O3S/c1-12(2)10-19-15(23)11-26-16-20-13(18)9-14(21-16)22-5-3-17(4-6-22)24-7-8-25-17/h9,12H,3-8,10-11H2,1-2H3,(H,19,23)
InChIKeyMULWCZMBIJFLJW-UHFFFAOYSA-N
XLogP2.34
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 4010732
1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone
CID 3979348
2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4310917
4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3678515
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 1055637
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 7265319
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340435
1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
CID 42753909
4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42764551
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 42753911
4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 3678511
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 3892046

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide (CID 42764033) is 2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CSc1nc(Cl)cc(N2CCC3(CC2)OCCO3)n1.
What is the InChIKey of 2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The InChIKey is MULWCZMBIJFLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O3S/c1-12(2)10-19-15(23)11-26-16-20-13(18)9-14(21-16)22-5-3-17(4-6-22)24-7-8-25-17/h9,12H,3-8,10-11H2,1-2H3,(H,19,23).
What are the key properties of 2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide has a molecular weight of 400.93 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 42764033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).