5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one

C11H18ClN3O2 — CID 136864265

IUPAC5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
SMILESCCC(CC)(CO)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O2/c1-3-11(4-2,6-16)5-13-9-8(12)10(17)15-7-14-9/h7,16H,3-6H2,1-2H3,(H2,13,14,15,17)
InChIKeyVNGVZNCCZTUTOH-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.63
Rot. Bonds6

About 5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one

5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one (PubChem CID 136864265) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
PubChem CID136864265
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
SMILESCCC(CC)(CO)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O2/c1-3-11(4-2,6-16)5-13-9-8(12)10(17)15-7-14-9/h7,16H,3-6H2,1-2H3,(H2,13,14,15,17)
InChIKeyVNGVZNCCZTUTOH-UHFFFAOYSA-N
XLogP1.63
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703825
5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723593
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-[5-hydroxypentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136766325
5-chloro-4-[(3-ethyl-2-hydroxypentyl)amino]-1H-pyrimidin-6-one
CID 136817760
5-chloro-4-[(1-hydroxy-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136847969
5-chloro-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136847979
5-chloro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136849679
5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857357
5-chloro-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136857365
5-amino-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
CID 136864257

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one (CID 136864265) is 5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one is CCC(CC)(CO)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one?
The InChIKey is VNGVZNCCZTUTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-3-11(4-2,6-16)5-13-9-8(12)10(17)15-7-14-9/h7,16H,3-6H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one?
5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one has a molecular weight of 259.74 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136864265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).