4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one

C10H14IN3O3 — CID 136730477

IUPAC4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCOCC2)c1I
InChIInChI=1S/C10H14IN3O3/c11-7-8(12-6-13-9(7)16)14-10(5-15)1-3-17-4-2-10/h6,15H,1-5H2,(H2,12,13,14,16)
InChIKeyWPRMPOMCUOXACR-UHFFFAOYSA-N
MW351.14 g/mol
LogP0.33
Rot. Bonds3

About 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one

4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136730477) has the molecular formula C10H14IN3O3 and a molecular weight of 351.14 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136730477
Molecular FormulaC10H14IN3O3
Molecular Weight351.14 g/mol
Exact Mass351.01
IUPAC Name4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCOCC2)c1I
InChIInChI=1S/C10H14IN3O3/c11-7-8(12-6-13-9(7)16)14-10(5-15)1-3-17-4-2-10/h6,15H,1-5H2,(H2,12,13,14,16)
InChIKeyWPRMPOMCUOXACR-UHFFFAOYSA-N
XLogP0.33
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730452
5-amino-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730463
4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730476
5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730479
4-[(1-hydroxy-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136849678
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136871933
4-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957296
4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136957308
5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136971605
4-[3-(hydroxymethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one
CID 136975424
4-[(1-hydroxy-2-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136975985
4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 137003319

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136730477) is 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2(CO)CCOCC2)c1I.
What is the InChIKey of 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is WPRMPOMCUOXACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O3/c11-7-8(12-6-13-9(7)16)14-10(5-15)1-3-17-4-2-10/h6,15H,1-5H2,(H2,12,13,14,16).
What are the key properties of 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 351.14 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136730477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).