4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol

C13H20ClN3O2 — CID 81130220

IUPAC4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol
SMILESCC(C)c1c(Cl)ncnc1NCC1(O)CCOCC1
InChIInChI=1S/C13H20ClN3O2/c1-9(2)10-11(14)16-8-17-12(10)15-7-13(18)3-5-19-6-4-13/h8-9,18H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyBGRVWVOVPHBKNN-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.21
Rot. Bonds4

About 4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol

4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol (PubChem CID 81130220) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol
PubChem CID81130220
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol
SMILESCC(C)c1c(Cl)ncnc1NCC1(O)CCOCC1
InChIInChI=1S/C13H20ClN3O2/c1-9(2)10-11(14)16-8-17-12(10)15-7-13(18)3-5-19-6-4-13/h8-9,18H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyBGRVWVOVPHBKNN-UHFFFAOYSA-N
XLogP2.21
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol (CID 81130220) is 4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol is CC(C)c1c(Cl)ncnc1NCC1(O)CCOCC1.
What is the InChIKey of 4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol?
The InChIKey is BGRVWVOVPHBKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-9(2)10-11(14)16-8-17-12(10)15-7-13(18)3-5-19-6-4-13/h8-9,18H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol?
4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol has a molecular weight of 285.77 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]oxan-4-ol is sourced from PubChem (CID 81130220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).