3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one

C12H18IN3O — CID 66339804

IUPAC3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCCNC2CC2)c(=O)c1I
InChIInChI=1S/C12H18IN3O/c1-9-11(13)12(17)16(8-15-9)7-3-2-6-14-10-4-5-10/h8,10,14H,2-7H2,1H3
InChIKeyJCKQIPHUMMODBQ-UHFFFAOYSA-N
MW347.20 g/mol
LogP1.69
Rot. Bonds6

About 3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one

3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66339804) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is 3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66339804
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCCNC2CC2)c(=O)c1I
InChIInChI=1S/C12H18IN3O/c1-9-11(13)12(17)16(8-15-9)7-3-2-6-14-10-4-5-10/h8,10,14H,2-7H2,1H3
InChIKeyJCKQIPHUMMODBQ-UHFFFAOYSA-N
XLogP1.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 51.69
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 3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one (CID 66339804) is 3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CCCCNC2CC2)c(=O)c1I.
What is the InChIKey of 3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is JCKQIPHUMMODBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O/c1-9-11(13)12(17)16(8-15-9)7-3-2-6-14-10-4-5-10/h8,10,14H,2-7H2,1H3.
What are the key properties of 3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one?
3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 347.20 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66339804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).