4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol

C12H21N3O3 — CID 66092673

IUPAC4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol
SMILESCOc1ncnc(OC)c1CNCC(C)CCO
InChIInChI=1S/C12H21N3O3/c1-9(4-5-16)6-13-7-10-11(17-2)14-8-15-12(10)18-3/h8-9,13,16H,4-7H2,1-3H3
InChIKeyXUUGKBKOKBDAGS-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.60
Rot. Bonds8

About 4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol

4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol (PubChem CID 66092673) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol
PubChem CID66092673
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol
SMILESCOc1ncnc(OC)c1CNCC(C)CCO
InChIInChI=1S/C12H21N3O3/c1-9(4-5-16)6-13-7-10-11(17-2)14-8-15-12(10)18-3/h8-9,13,16H,4-7H2,1-3H3
InChIKeyXUUGKBKOKBDAGS-UHFFFAOYSA-N
XLogP0.60
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol (CID 66092673) is 4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol is COc1ncnc(OC)c1CNCC(C)CCO.
What is the InChIKey of 4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol?
The InChIKey is XUUGKBKOKBDAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-9(4-5-16)6-13-7-10-11(17-2)14-8-15-12(10)18-3/h8-9,13,16H,4-7H2,1-3H3.
What are the key properties of 4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol?
4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol has a molecular weight of 255.32 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 66092673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).