4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one

C10H12IN3O — CID 136970890

IUPAC4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESC=CCN(CC=C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H12IN3O/c1-3-5-14(6-4-2)9-8(11)10(15)13-7-12-9/h3-4,7H,1-2,5-6H2,(H,12,13,15)
InChIKeyOIRMKENRIFMUCW-UHFFFAOYSA-N
MW317.13 g/mol
LogP1.55
Rot. Bonds5

About 4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136970890) has the molecular formula C10H12IN3O and a molecular weight of 317.13 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136970890
Molecular FormulaC10H12IN3O
Molecular Weight317.13 g/mol
Exact Mass317.00
IUPAC Name4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESC=CCN(CC=C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H12IN3O/c1-3-5-14(6-4-2)9-8(11)10(15)13-7-12-9/h3-4,7H,1-2,5-6H2,(H,12,13,15)
InChIKeyOIRMKENRIFMUCW-UHFFFAOYSA-N
XLogP1.55
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136970890) is 4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one is C=CCN(CC=C)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OIRMKENRIFMUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O/c1-3-5-14(6-4-2)9-8(11)10(15)13-7-12-9/h3-4,7H,1-2,5-6H2,(H,12,13,15).
What are the key properties of 4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 317.13 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136970890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).