3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide

C9H11ClIN3O2 — CID 114584088

IUPAC3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide
SMILESCCNC(=O)CCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H11ClIN3O2/c1-2-12-6(15)3-4-14-5-13-8(10)7(11)9(14)16/h5H,2-4H2,1H3,(H,12,15)
InChIKeyKHGJECXVZASFRO-UHFFFAOYSA-N
MW355.56 g/mol
LogP1.03
Rot. Bonds4

About 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide

3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide (PubChem CID 114584088) has the molecular formula C9H11ClIN3O2 and a molecular weight of 355.56 g/mol. Its IUPAC name is 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide
PubChem CID114584088
Molecular FormulaC9H11ClIN3O2
Molecular Weight355.56 g/mol
Exact Mass354.96
IUPAC Name3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide
SMILESCCNC(=O)CCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H11ClIN3O2/c1-2-12-6(15)3-4-14-5-13-8(10)7(11)9(14)16/h5H,2-4H2,1H3,(H,12,15)
InChIKeyKHGJECXVZASFRO-UHFFFAOYSA-N
XLogP1.03
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-iodo-6-oxopyrimidin-1-yl)-N-propan-2-ylpropanamide
CID 66307816
N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide
CID 66308648
3-[3-(Ethylamino)propyl]-5-iodopyrimidin-4-one
CID 66309298
5-Iodo-3-[3-(methylamino)propyl]pyrimidin-4-one
CID 66309303
3-(5-iodo-6-oxopyrimidin-1-yl)-N-methylpropanamide
CID 66310131
3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)-N-methylpropanamide
CID 66340439
3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)-N-propan-2-ylpropanamide
CID 66341331
N-cyclopropyl-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanamide
CID 66341332
3-(5-Iodo-4-methyl-6-oxopyrimidin-1-yl)propanamide
CID 66342668
N-ethyl-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanamide
CID 66343120
2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(2-methylpropyl)propanamide
CID 113604448
2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-pentan-3-ylacetamide
CID 113604467

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide?
The IUPAC name of 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide (CID 114584088) is 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide.
What is the SMILES notation for 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide?
The canonical SMILES for 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide is CCNC(=O)CCn1cnc(Cl)c(I)c1=O.
What is the InChIKey of 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide?
The InChIKey is KHGJECXVZASFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClIN3O2/c1-2-12-6(15)3-4-14-5-13-8(10)7(11)9(14)16/h5H,2-4H2,1H3,(H,12,15).
What are the key properties of 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide?
3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide has a molecular weight of 355.56 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-ethylpropanamide is sourced from PubChem (CID 114584088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).