2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine

C13H20ClN3O — CID 96653247

IUPAC2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine
SMILESCC(C)(C)c1nc(Cl)cc(NC[C@@H]2CCCO2)n1
InChIInChI=1S/C13H20ClN3O/c1-13(2,3)12-16-10(14)7-11(17-12)15-8-9-5-4-6-18-9/h7,9H,4-6,8H2,1-3H3,(H,15,16,17)/t9-/m0/s1
InChIKeyRLWLWUBJAXHPJS-VIFPVBQESA-N
MW269.78 g/mol
LogP3.02
Rot. Bonds3

About 2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine

2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine (PubChem CID 96653247) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine
PubChem CID96653247
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine
SMILESCC(C)(C)c1nc(Cl)cc(NC[C@@H]2CCCO2)n1
InChIInChI=1S/C13H20ClN3O/c1-13(2,3)12-16-10(14)7-11(17-12)15-8-9-5-4-6-18-9/h7,9H,4-6,8H2,1-3H3,(H,15,16,17)/t9-/m0/s1
InChIKeyRLWLWUBJAXHPJS-VIFPVBQESA-N
XLogP3.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-methyl-N-(oxan-2-ylmethyl)pyrimidin-4-amine
CID 62480935
2,6-dichloro-N-(oxolan-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 159289441
2-tert-butyl-6-chloro-N-(oxan-3-ylmethyl)pyrimidin-4-amine
CID 80954111
6-chloro-N-(oxolan-2-ylmethyl)-2-propylpyrimidin-4-amine
CID 80939617
2-tert-butyl-6-(2-methoxyethoxy)-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
CID 82456935
6-butoxy-2-tert-butyl-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
CID 82456917
6-chloro-N-(oxan-2-ylmethyl)-2-propylpyrimidin-4-amine
CID 80938789
4,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 124585342
2-[[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 80950997
2-chloro-N-(oxolan-2-ylmethyl)-6-propylpyrimidin-4-amine
CID 82460809
[2-[[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]methyl]cyclopentyl]methanol
CID 80951232
2-tert-butyl-6-chloro-N-(oxan-3-yl)pyrimidin-4-amine
CID 80951283

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine (CID 96653247) is 2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine is CC(C)(C)c1nc(Cl)cc(NC[C@@H]2CCCO2)n1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine?
The InChIKey is RLWLWUBJAXHPJS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-13(2,3)12-16-10(14)7-11(17-12)15-8-9-5-4-6-18-9/h7,9H,4-6,8H2,1-3H3,(H,15,16,17)/t9-/m0/s1.
What are the key properties of 2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine?
2-tert-butyl-6-chloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine has a molecular weight of 269.78 g/mol, XLogP of 3.02, 3 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-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 96653247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).