3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one

C14H16ClIN4O — CID 66343132

IUPAC3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCCCNc1ccc(Cl)c(Cn2cnc(C)c(I)c2=O)n1
InChIInChI=1S/C14H16ClIN4O/c1-3-6-17-12-5-4-10(15)11(19-12)7-20-8-18-9(2)13(16)14(20)21/h4-5,8H,3,6-7H2,1-2H3,(H,17,19)
InChIKeyBATGCPWILZVIRU-UHFFFAOYSA-N
MW418.67 g/mol
LogP3.07
Rot. Bonds5

About 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one

3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66343132) has the molecular formula C14H16ClIN4O and a molecular weight of 418.67 g/mol. Its IUPAC name is 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66343132
Molecular FormulaC14H16ClIN4O
Molecular Weight418.67 g/mol
Exact Mass418.01
IUPAC Name3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCCCNc1ccc(Cl)c(Cn2cnc(C)c(I)c2=O)n1
InChIInChI=1S/C14H16ClIN4O/c1-3-6-17-12-5-4-10(15)11(19-12)7-20-8-18-9(2)13(16)14(20)21/h4-5,8H,3,6-7H2,1-2H3,(H,17,19)
InChIKeyBATGCPWILZVIRU-UHFFFAOYSA-N
XLogP3.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.67
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one (CID 66343132) is 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one is CCCNc1ccc(Cl)c(Cn2cnc(C)c(I)c2=O)n1.
What is the InChIKey of 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is BATGCPWILZVIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClIN4O/c1-3-6-17-12-5-4-10(15)11(19-12)7-20-8-18-9(2)13(16)14(20)21/h4-5,8H,3,6-7H2,1-2H3,(H,17,19).
What are the key properties of 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one?
3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 418.67 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-6-(propylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66343132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).