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

C11H18IN3O2 — CID 136864264

IUPAC4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CC)(CO)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H18IN3O2/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)
InChIKeyBBQUODSRNWNHGR-UHFFFAOYSA-N
MW351.19 g/mol
LogP1.59
Rot. Bonds6

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

4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136864264) has the molecular formula C11H18IN3O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136864264
Molecular FormulaC11H18IN3O2
Molecular Weight351.19 g/mol
Exact Mass351.04
IUPAC Name4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CC)(CO)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H18IN3O2/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)
InChIKeyBBQUODSRNWNHGR-UHFFFAOYSA-N
XLogP1.59
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703826
4-[2-(2-hydroxyethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704099
5-iodo-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723594
5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756217
4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136817761
4-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136847966
4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136847975
4-[(1-hydroxy-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136849678
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857356
4-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857364
5-amino-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
CID 136864257
5-bromo-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
CID 136864258

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136864264) is 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one is CCC(CC)(CO)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BBQUODSRNWNHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3O2/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 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 351.19 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136864264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).