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

C10H14IN3O2 — CID 136971605

IUPAC5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2I)CCOCC1
InChIInChI=1S/C10H14IN3O2/c1-10(2-4-16-5-3-10)14-8-7(11)9(15)13-6-12-8/h6H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyIWJVBQPTUPUPEJ-UHFFFAOYSA-N
MW335.15 g/mol
LogP1.36
Rot. Bonds2

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

5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136971605) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is 5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
PubChem CID136971605
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Name5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2I)CCOCC1
InChIInChI=1S/C10H14IN3O2/c1-10(2-4-16-5-3-10)14-8-7(11)9(15)13-6-12-8/h6H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyIWJVBQPTUPUPEJ-UHFFFAOYSA-N
XLogP1.36
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136730477
4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136730484
5-iodo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one
CID 136824069
4-[(1-hydroxy-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136849678
5-iodo-4-[(2-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136857177
4-[(2,3-dimethyloxolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136870656
5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136956145
5-iodo-4-(oxan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136956244
5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136956641
5-iodo-4-[1-(oxolan-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136957312
5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136957867
5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136964283

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one (CID 136971605) is 5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one is CC1(Nc2nc[nH]c(=O)c2I)CCOCC1.
What is the InChIKey of 5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is IWJVBQPTUPUPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c1-10(2-4-16-5-3-10)14-8-7(11)9(15)13-6-12-8/h6H,2-5H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 335.15 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).