5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one

C12H21N3O3 — CID 136723589

IUPAC5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
SMILESCOCCC(C)(C)CNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C12H21N3O3/c1-12(2,5-6-17-3)7-13-10-9(18-4)11(16)15-8-14-10/h8H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyMKWYQAAQFXWNDF-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.25
Rot. Bonds7

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

5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136723589) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID136723589
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
SMILESCOCCC(C)(C)CNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C12H21N3O3/c1-12(2,5-6-17-3)7-13-10-9(18-4)11(16)15-8-14-10/h8H,5-7H2,1-4H3,(H2,13,14,15,16)
InChIKeyMKWYQAAQFXWNDF-UHFFFAOYSA-N
XLogP1.25
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-4-[methyl(propyl)amino]-1H-pyrimidin-6-one
CID 137009086
4-(3,3-dimethylbutoxy)-5-methoxy-1H-pyrimidin-6-one
CID 103241775
5-methoxy-4-(propylamino)-1H-pyrimidin-6-one
CID 136294603
5-methoxy-4-[(1-methoxycyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136696644
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136703831
5-methoxy-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723599
5-methoxy-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750472
5-methoxy-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756212
5-methoxy-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136764965
4-[3-(cyclopropylmethoxy)propylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136764993
4-(2,2-dimethylbutylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136768849
4-(4-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136772465

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one (CID 136723589) is 5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one is COCCC(C)(C)CNc1nc[nH]c(=O)c1OC.
What is the InChIKey of 5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is MKWYQAAQFXWNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,5-6-17-3)7-13-10-9(18-4)11(16)15-8-14-10/h8H,5-7H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 255.32 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136723589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).