4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol

C10H15ClN4O2 — CID 81134790

IUPAC4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol
SMILESNc1c(Cl)ncnc1NCC1(O)CCOCC1
InChIInChI=1S/C10H15ClN4O2/c11-8-7(12)9(15-6-14-8)13-5-10(16)1-3-17-4-2-10/h6,16H,1-5,12H2,(H,13,14,15)
InChIKeyYDKUCTSVNKBMGE-UHFFFAOYSA-N
MW258.71 g/mol
LogP0.67
Rot. Bonds3

About 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol

4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol (PubChem CID 81134790) has the molecular formula C10H15ClN4O2 and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol
PubChem CID81134790
Molecular FormulaC10H15ClN4O2
Molecular Weight258.71 g/mol
Exact Mass258.09
IUPAC Name4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol
SMILESNc1c(Cl)ncnc1NCC1(O)CCOCC1
InChIInChI=1S/C10H15ClN4O2/c11-8-7(12)9(15-6-14-8)13-5-10(16)1-3-17-4-2-10/h6,16H,1-5,12H2,(H,13,14,15)
InChIKeyYDKUCTSVNKBMGE-UHFFFAOYSA-N
XLogP0.67
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol (CID 81134790) is 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol is Nc1c(Cl)ncnc1NCC1(O)CCOCC1.
What is the InChIKey of 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol?
The InChIKey is YDKUCTSVNKBMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O2/c11-8-7(12)9(15-6-14-8)13-5-10(16)1-3-17-4-2-10/h6,16H,1-5,12H2,(H,13,14,15).
What are the key properties of 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol?
4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol has a molecular weight of 258.71 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]oxan-4-ol is sourced from PubChem (CID 81134790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).