4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one

C13H14IN3O — CID 136970724

IUPAC4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(Cc1ccccc1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C13H14IN3O/c1-2-17(8-10-6-4-3-5-7-10)12-11(14)13(18)16-9-15-12/h3-7,9H,2,8H2,1H3,(H,15,16,18)
InChIKeyDIOHEPNRISLGAW-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.40
Rot. Bonds4

About 4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136970724) has the molecular formula C13H14IN3O and a molecular weight of 355.18 g/mol. Its IUPAC name is 4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136970724
Molecular FormulaC13H14IN3O
Molecular Weight355.18 g/mol
Exact Mass355.02
IUPAC Name4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(Cc1ccccc1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C13H14IN3O/c1-2-17(8-10-6-4-3-5-7-10)12-11(14)13(18)16-9-15-12/h3-7,9H,2,8H2,1H3,(H,15,16,18)
InChIKeyDIOHEPNRISLGAW-UHFFFAOYSA-N
XLogP2.40
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(N-ethylanilino)-5-iodo-1H-pyrimidin-6-one
CID 136970661
4-[benzyl(cyclopropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970813
4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979283
5-iodo-4-[methyl(pyridin-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136993976
N-benzyl-2-chloro-N-ethyl-7H-purin-6-amine
CID 104787062
methyl 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 137007573
4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136970695
4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136958061
3-(aminomethyl)-N-benzyl-N-ethylpyrazin-2-amine
CID 62672158
5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970981
4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136973680
4-[butyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136993915

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136970724) is 4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one is CCN(Cc1ccccc1)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DIOHEPNRISLGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O/c1-2-17(8-10-6-4-3-5-7-10)12-11(14)13(18)16-9-15-12/h3-7,9H,2,8H2,1H3,(H,15,16,18).
What are the key properties of 4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 355.18 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136970724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).