2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate

C11H13IN4O4 — CID 138566514

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate
SMILESC=C(I)C(=O)OCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C11H13IN4O4/c1-6-5-8(17)15-10(14-6)16-11(19)13-3-4-20-9(18)7(2)12/h5H,2-4H2,1H3,(H3,13,14,15,16,17,19)
InChIKeyBPKDWPYZQHQJQM-UHFFFAOYSA-N
MW392.15 g/mol
LogP0.69
Rot. Bonds5

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate (PubChem CID 138566514) has the molecular formula C11H13IN4O4 and a molecular weight of 392.15 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate
PubChem CID138566514
Molecular FormulaC11H13IN4O4
Molecular Weight392.15 g/mol
Exact Mass392.00
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate
SMILESC=C(I)C(=O)OCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C11H13IN4O4/c1-6-5-8(17)15-10(14-6)16-11(19)13-3-4-20-9(18)7(2)12/h5H,2-4H2,1H3,(H3,13,14,15,16,17,19)
InChIKeyBPKDWPYZQHQJQM-UHFFFAOYSA-N
XLogP0.69
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate (CID 138566514) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate is C=C(I)C(=O)OCCNC(=O)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate?
The InChIKey is BPKDWPYZQHQJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN4O4/c1-6-5-8(17)15-10(14-6)16-11(19)13-3-4-20-9(18)7(2)12/h5H,2-4H2,1H3,(H3,13,14,15,16,17,19).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate has a molecular weight of 392.15 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 2-iodoprop-2-enoate is sourced from PubChem (CID 138566514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).