N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide

C9H12IN3O2 — CID 66308648

IUPACN-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide
SMILESCCNC(=O)CCn1cncc(I)c1=O
InChIInChI=1S/C9H12IN3O2/c1-2-12-8(14)3-4-13-6-11-5-7(10)9(13)15/h5-6H,2-4H2,1H3,(H,12,14)
InChIKeyYEJFIQKQSBKLGP-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.37
Rot. Bonds4

About N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide

N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide (PubChem CID 66308648) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide.

Molecular Properties

Compound NameN-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide
PubChem CID66308648
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC NameN-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide
SMILESCCNC(=O)CCn1cncc(I)c1=O
InChIInChI=1S/C9H12IN3O2/c1-2-12-8(14)3-4-13-6-11-5-7(10)9(13)15/h5-6H,2-4H2,1H3,(H,12,14)
InChIKeyYEJFIQKQSBKLGP-UHFFFAOYSA-N
XLogP0.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide?
The IUPAC name of N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide (CID 66308648) is N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide.
What is the SMILES notation for N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide?
The canonical SMILES for N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide is CCNC(=O)CCn1cncc(I)c1=O.
What is the InChIKey of N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide?
The InChIKey is YEJFIQKQSBKLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c1-2-12-8(14)3-4-13-6-11-5-7(10)9(13)15/h5-6H,2-4H2,1H3,(H,12,14).
What are the key properties of N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide?
N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide has a molecular weight of 321.12 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(5-iodo-6-oxopyrimidin-1-yl)propanamide is sourced from PubChem (CID 66308648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).