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

C13H20ClN3O2S — CID 80951726

IUPAC2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(Cl)cc(NC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C13H20ClN3O2S/c1-13(2,3)12-16-10(14)7-11(17-12)15-9-5-4-6-20(18,19)8-9/h7,9H,4-6,8H2,1-3H3,(H,15,16,17)
InChIKeyBCHYGRJWVPLDLE-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.42
Rot. Bonds2

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

2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine (PubChem CID 80951726) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine
PubChem CID80951726
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(Cl)cc(NC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C13H20ClN3O2S/c1-13(2,3)12-16-10(14)7-11(17-12)15-9-5-4-6-20(18,19)8-9/h7,9H,4-6,8H2,1-3H3,(H,15,16,17)
InChIKeyBCHYGRJWVPLDLE-UHFFFAOYSA-N
XLogP2.42
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid
CID 63922375
2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine
CID 80951283
2-tert-butyl-6-chloro-N-(1-methylpyrrolidin-3-yl)pyrimidin-4-amine
CID 80953646
2-tert-butyl-6-chloro-N-(thiolan-3-yl)pyrimidin-4-amine
CID 103064299
6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
CID 63963890
2-tert-butyl-4-N-(1,1-dioxothian-4-yl)-6-N-methylpyrimidine-4,6-diamine
CID 80960819
3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine
CID 102758408
4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136956662
4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80839228
6-chloro-N-(1,1-dioxothian-4-yl)-2-methylpyrimidin-4-amine
CID 55079915
N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine
CID 63911828
4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770460

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine (CID 80951726) is 2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine is CC(C)(C)c1nc(Cl)cc(NC2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine?
The InChIKey is BCHYGRJWVPLDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-13(2,3)12-16-10(14)7-11(17-12)15-9-5-4-6-20(18,19)8-9/h7,9H,4-6,8H2,1-3H3,(H,15,16,17).
What are the key properties of 2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine?
2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine has a molecular weight of 317.84 g/mol, XLogP of 2.42, 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-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 80951726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).