4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one

C11H19N3O4 — CID 136864249

IUPAC4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOCCC(C)(O)CNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C11H19N3O4/c1-11(16,4-5-17-2)6-12-9-8(18-3)10(15)14-7-13-9/h7,16H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyDOHLLIPAWAKUQE-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.02
Rot. Bonds7

About 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136864249) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136864249
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOCCC(C)(O)CNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C11H19N3O4/c1-11(16,4-5-17-2)6-12-9-8(18-3)10(15)14-7-13-9/h7,16H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyDOHLLIPAWAKUQE-UHFFFAOYSA-N
XLogP-0.02
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136864249) is 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one is COCCC(C)(O)CNc1nc[nH]c(=O)c1OC.
What is the InChIKey of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is DOHLLIPAWAKUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-11(16,4-5-17-2)6-12-9-8(18-3)10(15)14-7-13-9/h7,16H,4-6H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 257.29 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136864249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).