2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine

C14H22ClN3O2S — CID 80972311

IUPAC2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C14H22ClN3O2S/c1-9-10(15)16-12(13(2,3)4)17-11(9)18-14(5)6-7-21(19,20)8-14/h6-8H2,1-5H3,(H,16,17,18)
InChIKeyJFKRZFLYWLSAJT-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.73
Rot. Bonds2

About 2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine

2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine (PubChem CID 80972311) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
PubChem CID80972311
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C14H22ClN3O2S/c1-9-10(15)16-12(13(2,3)4)17-11(9)18-14(5)6-7-21(19,20)8-14/h6-8H2,1-5H3,(H,16,17,18)
InChIKeyJFKRZFLYWLSAJT-UHFFFAOYSA-N
XLogP2.73
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine (CID 80972311) is 2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine is Cc1c(Cl)nc(C(C)(C)C)nc1NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine?
The InChIKey is JFKRZFLYWLSAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-9-10(15)16-12(13(2,3)4)17-11(9)18-14(5)6-7-21(19,20)8-14/h6-8H2,1-5H3,(H,16,17,18).
What are the key properties of 2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine?
2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine has a molecular weight of 331.87 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 80972311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).