5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one

C10H14IN3O2 — CID 136977489

IUPAC5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one
SMILESC=C(C)COCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H14IN3O2/c1-7(2)5-16-4-3-12-9-8(11)10(15)14-6-13-9/h6H,1,3-5H2,2H3,(H2,12,13,14,15)
InChIKeyYQHJAMUNEJNYRT-UHFFFAOYSA-N
MW335.15 g/mol
LogP1.38
Rot. Bonds6

About 5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one

5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136977489) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is 5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one
PubChem CID136977489
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Name5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one
SMILESC=C(C)COCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H14IN3O2/c1-7(2)5-16-4-3-12-9-8(11)10(15)14-6-13-9/h6H,1,3-5H2,2H3,(H2,12,13,14,15)
InChIKeyYQHJAMUNEJNYRT-UHFFFAOYSA-N
XLogP1.38
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrazin-2-one
CID 115698510
5-iodo-4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957186
4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136977960
4-[3-(cyclopropylmethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136689230
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807
4-[[2-(dimethylamino)-2-methylpropyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136956500
4-(3-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136972130
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylacetamide
CID 136993962
4-(2,3-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956815
N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 136956187
5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136956954
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703826

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one (CID 136977489) is 5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one is C=C(C)COCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is YQHJAMUNEJNYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c1-7(2)5-16-4-3-12-9-8(11)10(15)14-6-13-9/h6H,1,3-5H2,2H3,(H2,12,13,14,15).
What are the key properties of 5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one?
5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 335.15 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136977489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).