4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

C11H18IN3O2 — CID 136824075

IUPAC4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCOCC(Nc1nc[nH]c(=O)c1I)C(C)C
InChIInChI=1S/C11H18IN3O2/c1-4-17-5-8(7(2)3)15-10-9(12)11(16)14-6-13-10/h6-8H,4-5H2,1-3H3,(H2,13,14,15,16)
InChIKeyBGDKARBZTQYTBU-UHFFFAOYSA-N
MW351.19 g/mol
LogP1.85
Rot. Bonds6

About 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136824075) has the molecular formula C11H18IN3O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136824075
Molecular FormulaC11H18IN3O2
Molecular Weight351.19 g/mol
Exact Mass351.04
IUPAC Name4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCOCC(Nc1nc[nH]c(=O)c1I)C(C)C
InChIInChI=1S/C11H18IN3O2/c1-4-17-5-8(7(2)3)15-10-9(12)11(16)14-6-13-10/h6-8H,4-5H2,1-3H3,(H2,13,14,15,16)
InChIKeyBGDKARBZTQYTBU-UHFFFAOYSA-N
XLogP1.85
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(cyclopropylmethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136689230
5-iodo-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136689231
4-[2-(cyclopropylmethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136764987
4-[(3-amino-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805757
5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820293
5-bromo-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824076
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824090
4-[2-[2-(dimethylamino)ethoxy]ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136896841
4-[(4-amino-1-methoxybutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136901088
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136949428
4-[(2-ethoxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136954501
5-iodo-4-(2-methoxyethylamino)-1H-pyrimidin-6-one
CID 136955886

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136824075) is 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is CCOCC(Nc1nc[nH]c(=O)c1I)C(C)C.
What is the InChIKey of 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BGDKARBZTQYTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3O2/c1-4-17-5-8(7(2)3)15-10-9(12)11(16)14-6-13-10/h6-8H,4-5H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 351.19 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136824075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).