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

C12H21N3O2 — CID 136723588

IUPAC4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCOCCC(C)(C)CNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C12H21N3O2/c1-9-14-10(7-11(16)15-9)13-8-12(2,3)5-6-17-4/h7H,5-6,8H2,1-4H3,(H2,13,14,15,16)
InChIKeyHZVBFSCZCQGMEG-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.55
Rot. Bonds6

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

4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136723588) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136723588
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCOCCC(C)(C)CNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C12H21N3O2/c1-9-14-10(7-11(16)15-9)13-8-12(2,3)5-6-17-4/h7H,5-6,8H2,1-4H3,(H2,13,14,15,16)
InChIKeyHZVBFSCZCQGMEG-UHFFFAOYSA-N
XLogP1.55
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136723591
2-cyclopropyl-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723592
4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723596
2-ethyl-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723598
4-[(4-methyloxan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136723601
2-cyclopropyl-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723602
4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136756214
2-cyclopropyl-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756216
2-ethyl-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136764963
2-methyl-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136764964
4-[3-(2-methylpropoxy)propylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136764967
4-[3-(cyclopropylmethoxy)propylamino]-2-methyl-1H-pyrimidin-6-one
CID 136764992

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one (CID 136723588) is 4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one is COCCC(C)(C)CNc1cc(=O)[nH]c(C)n1.
What is the InChIKey of 4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is HZVBFSCZCQGMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9-14-10(7-11(16)15-9)13-8-12(2,3)5-6-17-4/h7H,5-6,8H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one?
4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136723588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).