2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine

C14H22ClN3O2S — CID 81042385

IUPAC2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCC1CCCS1(=O)=O
InChIInChI=1S/C14H22ClN3O2S/c1-9-11(15)17-13(14(2,3)4)18-12(9)16-8-10-6-5-7-21(10,19)20/h10H,5-8H2,1-4H3,(H,16,17,18)
InChIKeyRZMQVCNACNBTTM-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.73
Rot. Bonds3

About 2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine

2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine (PubChem CID 81042385) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine
PubChem CID81042385
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCC1CCCS1(=O)=O
InChIInChI=1S/C14H22ClN3O2S/c1-9-11(15)17-13(14(2,3)4)18-12(9)16-8-10-6-5-7-21(10,19)20/h10H,5-8H2,1-4H3,(H,16,17,18)
InChIKeyRZMQVCNACNBTTM-UHFFFAOYSA-N
XLogP2.73
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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

Analyze 2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine with MolForge

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Related Compounds

2-tert-butyl-6-chloro-5-methyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine
CID 80972600
N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-2,5-dimethylpyrimidin-4-amine
CID 81046988
2-tert-butyl-6-chloro-5-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrimidin-4-amine
CID 80970078
6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 81047139
6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine
CID 81039361
6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine
CID 81040903
2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid
CID 81040091
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine
CID 81039975
2-tert-butyl-6-chloro-N-(1-cyclopentylethyl)-5-methylpyrimidin-4-amine
CID 80978132
2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine
CID 80978304
2-tert-butyl-6-chloro-N-(2,2-dimethylbutyl)-5-methylpyrimidin-4-amine
CID 103463623
2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]acetamide
CID 80970188

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine (CID 81042385) is 2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine is Cc1c(Cl)nc(C(C)(C)C)nc1NCC1CCCS1(=O)=O.
What is the InChIKey of 2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine?
The InChIKey is RZMQVCNACNBTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-9-11(15)17-13(14(2,3)4)18-12(9)16-8-10-6-5-7-21(10,19)20/h10H,5-8H2,1-4H3,(H,16,17,18).
What are the key properties of 2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine?
2-tert-butyl-6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine has a molecular weight of 331.87 g/mol, XLogP of 2.73, 3 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-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 81042385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).