4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one

C12H20IN3O — CID 136701822

IUPAC4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCCCCC(CC)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C12H20IN3O/c1-3-5-6-9(4-2)7-14-11-10(13)12(17)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyVJMIPXABHUNMOF-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.00
Rot. Bonds7

About 4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one

4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136701822) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is 4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136701822
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC Name4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCCCCC(CC)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C12H20IN3O/c1-3-5-6-9(4-2)7-14-11-10(13)12(17)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyVJMIPXABHUNMOF-UHFFFAOYSA-N
XLogP3.00
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpentylamino)-1H-pyrimidin-6-one
CID 136956261
5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701815
4-(2-ethylhexylamino)-1H-pyrimidin-6-one
CID 136701823
5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one
CID 136701824
4-[2-(2-aminoethyl)pentylamino]-5-chloro-1H-pyrimidin-6-one
CID 136704106
4-[2-(2-aminoethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704110
4-[2-(2-aminoethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704111
4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704115
4-[cyclobutylmethyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136716230
4-[(1-ethylcyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136723583
5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731498
4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750479

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one (CID 136701822) is 4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one is CCCCC(CC)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VJMIPXABHUNMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3O/c1-3-5-6-9(4-2)7-14-11-10(13)12(17)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one?
4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 349.22 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136701822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).