4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine

C13H20ClN3O — CID 158554161

IUPAC4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine
SMILESCC(C)(C)c1nc(NC2CCOCC2)ncc1Cl
InChIInChI=1S/C13H20ClN3O/c1-13(2,3)11-10(14)8-15-12(17-11)16-9-4-6-18-7-5-9/h8-9H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyXKORCOKDFIVTOK-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.02
Rot. Bonds2

About 4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine

4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 158554161) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID158554161
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine
SMILESCC(C)(C)c1nc(NC2CCOCC2)ncc1Cl
InChIInChI=1S/C13H20ClN3O/c1-13(2,3)11-10(14)8-15-12(17-11)16-9-4-6-18-7-5-9/h8-9H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyXKORCOKDFIVTOK-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

5-tert-butyl-N-(oxolan-3-yl)pyrimidin-2-amine
CID 169018423
4-tert-butyl-5-chloro-N-propan-2-ylpyrimidin-2-amine
CID 159429893
N-(oxan-4-yl)quinazolin-2-amine
CID 114788886
4,6-dichloro-N-(oxan-4-yl)-1,3,5-triazin-2-amine
CID 62868886
2-methyl-2-[4-morpholin-4-yl-2-(oxan-4-ylamino)pyrimidin-5-yl]propanoic acid
CID 72896026
5-chloro-7-(3-fluoro-3-methylbutan-2-yl)-N-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688943
7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 164804616
N-(oxan-4-yl)pyrimidin-2-amine;propane
CID 144986361
5-chloro-N-cyclohexyl-4-[6-(oxan-4-ylamino)-2-pyridinyl]pyridin-2-amine
CID 70795336
tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate
CID 155351480
5-bromo-4-methyl-N-(oxolan-3-yl)pyrimidin-2-amine
CID 131122958
S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate
CID 137495781

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine (CID 158554161) is 4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine is CC(C)(C)c1nc(NC2CCOCC2)ncc1Cl.
What is the InChIKey of 4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is XKORCOKDFIVTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-13(2,3)11-10(14)8-15-12(17-11)16-9-4-6-18-7-5-9/h8-9H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine?
4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-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 4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 158554161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).