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

C9H14IN3O2 — CID 136949428

IUPAC4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)[C@@H](CO)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-5(2)6(3-14)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)/t6-/m1/s1
InChIKeyDZYOCOBTYGJDQG-ZCFIWIBFSA-N
MW323.13 g/mol
LogP0.80
Rot. Bonds4

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

4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136949428) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136949428
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)[C@@H](CO)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-5(2)6(3-14)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)/t6-/m1/s1
InChIKeyDZYOCOBTYGJDQG-ZCFIWIBFSA-N
XLogP0.80
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136949428) is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one is CC(C)[C@@H](CO)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DZYOCOBTYGJDQG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-5(2)6(3-14)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)/t6-/m1/s1.
What are the key properties of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 323.13 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136949428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).