4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one

C12H20IN3O3 — CID 136958061

IUPAC4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCOCCN(CCOCC)c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H20IN3O3/c1-3-18-7-5-16(6-8-19-4-2)11-10(13)12(17)15-9-14-11/h9H,3-8H2,1-2H3,(H,14,15,17)
InChIKeyLQUQKGXRINBENC-UHFFFAOYSA-N
MW381.21 g/mol
LogP1.25
Rot. Bonds9

About 4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136958061) has the molecular formula C12H20IN3O3 and a molecular weight of 381.21 g/mol. Its IUPAC name is 4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136958061
Molecular FormulaC12H20IN3O3
Molecular Weight381.21 g/mol
Exact Mass381.05
IUPAC Name4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCOCCN(CCOCC)c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H20IN3O3/c1-3-18-7-5-16(6-8-19-4-2)11-10(13)12(17)15-9-14-11/h9H,3-8H2,1-2H3,(H,14,15,17)
InChIKeyLQUQKGXRINBENC-UHFFFAOYSA-N
XLogP1.25
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971985
methyl 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 137007573
4-[butyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136993915
4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970724
4-[(3-amino-2-methylpropyl)-ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136972771
4-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136978684
4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979283
ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007638
4-[2-(diethylamino)ethoxy]-5-iodo-1H-pyrimidin-6-one
CID 114676273
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737805
4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737832
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
CID 137007656

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136958061) is 4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one is CCOCCN(CCOCC)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is LQUQKGXRINBENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3O3/c1-3-18-7-5-16(6-8-19-4-2)11-10(13)12(17)15-9-14-11/h9H,3-8H2,1-2H3,(H,14,15,17).
What are the key properties of 4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 381.21 g/mol, XLogP of 1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136958061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).