4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one

C10H14IN3O3 — CID 136994012

IUPAC4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(O)CCOCC2)c1I
InChIInChI=1S/C10H14IN3O3/c11-7-8(13-6-14-9(7)15)12-5-10(16)1-3-17-4-2-10/h6,16H,1-5H2,(H2,12,13,14,15)
InChIKeyGSWGNDUZWINVHG-UHFFFAOYSA-N
MW351.14 g/mol
LogP0.33
Rot. Bonds3

About 4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one

4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136994012) has the molecular formula C10H14IN3O3 and a molecular weight of 351.14 g/mol. Its IUPAC name is 4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136994012
Molecular FormulaC10H14IN3O3
Molecular Weight351.14 g/mol
Exact Mass351.01
IUPAC Name4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(O)CCOCC2)c1I
InChIInChI=1S/C10H14IN3O3/c11-7-8(13-6-14-9(7)15)12-5-10(16)1-3-17-4-2-10/h6,16H,1-5H2,(H2,12,13,14,15)
InChIKeyGSWGNDUZWINVHG-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

4-[(3-hydroxyoxolan-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136675569
4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136675579
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136864253
5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136956641
5-bromo-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136956948
4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136956949
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136981162
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136981164
5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136981165
5-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136999432
5-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136999433
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136999434

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136994012) is 4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2(O)CCOCC2)c1I.
What is the InChIKey of 4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GSWGNDUZWINVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O3/c11-7-8(13-6-14-9(7)15)12-5-10(16)1-3-17-4-2-10/h6,16H,1-5H2,(H2,12,13,14,15).
What are the key properties of 4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(4-hydroxyoxan-4-yl)methylamino]-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-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136994012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).