2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine

C12H20ClN3OS — CID 113480418

IUPAC2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCCS(C)=O
InChIInChI=1S/C12H20ClN3OS/c1-8-9(13)15-11(12(2,3)4)16-10(8)14-6-7-18(5)17/h6-7H2,1-5H3,(H,14,15,16)
InChIKeyNDRVVCACBFJVFA-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.53
Rot. Bonds4

About 2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine

2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine (PubChem CID 113480418) has the molecular formula C12H20ClN3OS and a molecular weight of 289.83 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine
PubChem CID113480418
Molecular FormulaC12H20ClN3OS
Molecular Weight289.83 g/mol
Exact Mass289.10
IUPAC Name2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCCS(C)=O
InChIInChI=1S/C12H20ClN3OS/c1-8-9(13)15-11(12(2,3)4)16-10(8)14-6-7-18(5)17/h6-7H2,1-5H3,(H,14,15,16)
InChIKeyNDRVVCACBFJVFA-UHFFFAOYSA-N
XLogP2.53
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine (CID 113480418) is 2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine is Cc1c(Cl)nc(C(C)(C)C)nc1NCCS(C)=O.
What is the InChIKey of 2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine?
The InChIKey is NDRVVCACBFJVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3OS/c1-8-9(13)15-11(12(2,3)4)16-10(8)14-6-7-18(5)17/h6-7H2,1-5H3,(H,14,15,16).
What are the key properties of 2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine?
2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine has a molecular weight of 289.83 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine is sourced from PubChem (CID 113480418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).