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

C11H18ClN3O2 — CID 136723593

IUPAC5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
SMILESCOCCC(C)(C)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O2/c1-11(2,4-5-17-3)6-13-9-8(12)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16)
InChIKeyJZJRJXDFDOLIIA-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.90
Rot. Bonds6

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

5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136723593) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID136723593
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
SMILESCOCCC(C)(C)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O2/c1-11(2,4-5-17-3)6-13-9-8(12)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16)
InChIKeyJZJRJXDFDOLIIA-UHFFFAOYSA-N
XLogP1.90
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(3,3-dimethylbutoxy)-1H-pyrimidin-6-one
CID 114676487
5-iodo-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723594
4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723596
5-bromo-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723597
5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723603
5-chloro-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756215
5-chloro-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136764969
5-chloro-4-(2,2-dimethylbutylamino)-1H-pyrimidin-6-one
CID 136768843
5-chloro-4-(2,2,3-trimethylbutylamino)-1H-pyrimidin-6-one
CID 136852203
5-chloro-4-[(1-methylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136852214
4-[(4-amino-2,2-dimethylbutyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136857341
5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857357

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one (CID 136723593) is 5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one is COCCC(C)(C)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is JZJRJXDFDOLIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-11(2,4-5-17-3)6-13-9-8(12)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 259.74 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136723593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).