2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine

C13H20ClN3O — CID 80951283

IUPAC2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(Cl)cc(NC2CCCOC2)n1
InChIInChI=1S/C13H20ClN3O/c1-13(2,3)12-16-10(14)7-11(17-12)15-9-5-4-6-18-8-9/h7,9H,4-6,8H2,1-3H3,(H,15,16,17)
InChIKeyQYPZAFQSZJTKQU-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.02
Rot. Bonds2

About 2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine

2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine (PubChem CID 80951283) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine
PubChem CID80951283
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(Cl)cc(NC2CCCOC2)n1
InChIInChI=1S/C13H20ClN3O/c1-13(2,3)12-16-10(14)7-11(17-12)15-9-5-4-6-18-8-9/h7,9H,4-6,8H2,1-3H3,(H,15,16,17)
InChIKeyQYPZAFQSZJTKQU-UHFFFAOYSA-N
XLogP3.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-2-(oxan-4-yl)pyrimidin-4-amine
CID 138039841
6-Chloro-2-(morpholin-4-yl)pyrimidin-4-amine
CID 20561338
6-chloro-N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767801
4-chloro-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-2-amine
CID 132207133
6-chloro-N-[[(2R,6R)-6-methyloxan-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 139546900
4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine
CID 156297303
6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 156297497
6-chloro-N~4~-[2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine
CID 45869411
6-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
CID 62923797
6-chloro-2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
CID 80936008
6-chloro-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
CID 80946337
6-chloro-2-cyclopropyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
CID 80950759

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine (CID 80951283) is 2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine is CC(C)(C)c1nc(Cl)cc(NC2CCCOC2)n1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine?
The InChIKey is QYPZAFQSZJTKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-13(2,3)12-16-10(14)7-11(17-12)15-9-5-4-6-18-8-9/h7,9H,4-6,8H2,1-3H3,(H,15,16,17).
What are the key properties of 2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine?
2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine has a molecular weight of 269.78 g/mol, XLogP of 3.02, 2 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-N-(oxan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 80951283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).