8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

C19H22N4O3S — CID 137336988

IUPAC8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
SMILESCc1ccccc1CSc1nc(N)cc(N2CCC3(CC2)COC(=O)O3)n1
InChIInChI=1S/C19H22N4O3S/c1-13-4-2-3-5-14(13)11-27-17-21-15(20)10-16(22-17)23-8-6-19(7-9-23)12-25-18(24)26-19/h2-5,10H,6-9,11-12H2,1H3,(H2,20,21,22)
InChIKeyQACHAWABRHZBCX-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.17
Rot. Bonds4

About 8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one (PubChem CID 137336988) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
PubChem CID137336988
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
SMILESCc1ccccc1CSc1nc(N)cc(N2CCC3(CC2)COC(=O)O3)n1
InChIInChI=1S/C19H22N4O3S/c1-13-4-2-3-5-14(13)11-27-17-21-15(20)10-16(22-17)23-8-6-19(7-9-23)12-25-18(24)26-19/h2-5,10H,6-9,11-12H2,1H3,(H2,20,21,22)
InChIKeyQACHAWABRHZBCX-UHFFFAOYSA-N
XLogP3.17
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
The IUPAC name of 8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one (CID 137336988) is 8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one is Cc1ccccc1CSc1nc(N)cc(N2CCC3(CC2)COC(=O)O3)n1.
What is the InChIKey of 8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
The InChIKey is QACHAWABRHZBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-13-4-2-3-5-14(13)11-27-17-21-15(20)10-16(22-17)23-8-6-19(7-9-23)12-25-18(24)26-19/h2-5,10H,6-9,11-12H2,1H3,(H2,20,21,22).
What are the key properties of 8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one has a molecular weight of 386.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 137336988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).