4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one

C14H16IN3O — CID 136974375

IUPAC4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCc1ccc(C(C)Nc2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C14H16IN3O/c1-3-10-4-6-11(7-5-10)9(2)18-13-12(15)14(19)17-8-16-13/h4-9H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyPSJHQUCRUFBBFK-UHFFFAOYSA-N
MW369.21 g/mol
LogP3.11
Rot. Bonds4

About 4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one

4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136974375) has the molecular formula C14H16IN3O and a molecular weight of 369.21 g/mol. Its IUPAC name is 4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136974375
Molecular FormulaC14H16IN3O
Molecular Weight369.21 g/mol
Exact Mass369.03
IUPAC Name4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCc1ccc(C(C)Nc2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C14H16IN3O/c1-3-10-4-6-11(7-5-10)9(2)18-13-12(15)14(19)17-8-16-13/h4-9H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyPSJHQUCRUFBBFK-UHFFFAOYSA-N
XLogP3.11
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 53.11
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

5-amino-4-[1-(4-ethylphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136974372
4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136974365
N,N-diethyl-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanamide
CID 136957101
N-[1-(4-ethylphenyl)ethyl]-5-iodopyrimidin-4-amine
CID 66342777
5-iodo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136957156
4-(5-hydroxypentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956973
4-[1-(4-aminophenyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136979130
1-ethyl-3-[1-(4-ethylphenyl)ethylamino]pyrazin-2-one
CID 62939685
4-[1-(4-chlorophenyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136974912
N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline
CID 43124709
4-(3-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136972130
3-chloro-N-[1-(4-ethylphenyl)ethyl]pyridin-2-amine
CID 60701697

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one (CID 136974375) is 4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one is CCc1ccc(C(C)Nc2nc[nH]c(=O)c2I)cc1.
What is the InChIKey of 4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is PSJHQUCRUFBBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O/c1-3-10-4-6-11(7-5-10)9(2)18-13-12(15)14(19)17-8-16-13/h4-9H,3H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 369.21 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136974375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).