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

C11H16IN3O3 — CID 136981164

IUPAC4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(CC1(O)CCOCC1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H16IN3O3/c1-15(6-11(17)2-4-18-5-3-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16)
InChIKeyHGLKEZFYTOVHST-UHFFFAOYSA-N
MW365.17 g/mol
LogP0.35
Rot. Bonds3

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

4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136981164) has the molecular formula C11H16IN3O3 and a molecular weight of 365.17 g/mol. Its IUPAC name is 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136981164
Molecular FormulaC11H16IN3O3
Molecular Weight365.17 g/mol
Exact Mass365.02
IUPAC Name4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(CC1(O)CCOCC1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H16IN3O3/c1-15(6-11(17)2-4-18-5-3-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16)
InChIKeyHGLKEZFYTOVHST-UHFFFAOYSA-N
XLogP0.35
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136675579
4-(3-hydroxy-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136749167
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136864253
4-[(2-ethyl-2-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956751
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
5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136957867
4-(3-hydroxy-3-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136958107
5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136964283
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136981162
5-chloro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136981165
4-[(4-hydroxyoxan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136994012

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136981164) is 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one is CN(CC1(O)CCOCC1)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is HGLKEZFYTOVHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O3/c1-15(6-11(17)2-4-18-5-3-11)9-8(12)10(16)14-7-13-9/h7,17H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 365.17 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136981164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).