3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one

C10H16IN3O2 — CID 66309277

IUPAC3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one
SMILESCC(C)NCC(O)Cn1cncc(I)c1=O
InChIInChI=1S/C10H16IN3O2/c1-7(2)13-3-8(15)5-14-6-12-4-9(11)10(14)16/h4,6-8,13,15H,3,5H2,1-2H3
InChIKeyVBKHXINWAVCRQO-UHFFFAOYSA-N
MW337.16 g/mol
LogP0.21
Rot. Bonds5

About 3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one

3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one (PubChem CID 66309277) has the molecular formula C10H16IN3O2 and a molecular weight of 337.16 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one
PubChem CID66309277
Molecular FormulaC10H16IN3O2
Molecular Weight337.16 g/mol
Exact Mass337.03
IUPAC Name3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one
SMILESCC(C)NCC(O)Cn1cncc(I)c1=O
InChIInChI=1S/C10H16IN3O2/c1-7(2)13-3-8(15)5-14-6-12-4-9(11)10(14)16/h4,6-8,13,15H,3,5H2,1-2H3
InChIKeyVBKHXINWAVCRQO-UHFFFAOYSA-N
XLogP0.21
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one (CID 66309277) is 3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one is CC(C)NCC(O)Cn1cncc(I)c1=O.
What is the InChIKey of 3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one?
The InChIKey is VBKHXINWAVCRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3O2/c1-7(2)13-3-8(15)5-14-6-12-4-9(11)10(14)16/h4,6-8,13,15H,3,5H2,1-2H3.
What are the key properties of 3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one?
3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one has a molecular weight of 337.16 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(propan-2-ylamino)propyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66309277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).