5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one

C12H20IN3O — CID 66308876

IUPAC5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one
SMILESCC(C)CNCCCCn1cncc(I)c1=O
InChIInChI=1S/C12H20IN3O/c1-10(2)7-14-5-3-4-6-16-9-15-8-11(13)12(16)17/h8-10,14H,3-7H2,1-2H3
InChIKeyPMQBPOVPMXTAJH-UHFFFAOYSA-N
MW349.22 g/mol
LogP1.87
Rot. Bonds7

About 5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one

5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one (PubChem CID 66308876) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is 5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one
PubChem CID66308876
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC Name5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one
SMILESCC(C)CNCCCCn1cncc(I)c1=O
InChIInChI=1S/C12H20IN3O/c1-10(2)7-14-5-3-4-6-16-9-15-8-11(13)12(16)17/h8-10,14H,3-7H2,1-2H3
InChIKeyPMQBPOVPMXTAJH-UHFFFAOYSA-N
XLogP1.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one (CID 66308876) is 5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one is CC(C)CNCCCCn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one?
The InChIKey is PMQBPOVPMXTAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3O/c1-10(2)7-14-5-3-4-6-16-9-15-8-11(13)12(16)17/h8-10,14H,3-7H2,1-2H3.
What are the key properties of 5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one?
5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one has a molecular weight of 349.22 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one is sourced from PubChem (CID 66308876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).