3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one

C13H16ClIN4O — CID 66341157

IUPAC3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCc1nn(CC)c(Cn2c(C)ncc(I)c2=O)c1Cl
InChIInChI=1S/C13H16ClIN4O/c1-4-10-12(14)11(19(5-2)17-10)7-18-8(3)16-6-9(15)13(18)20/h6H,4-5,7H2,1-3H3
InChIKeyCHHVNAQQADIRFO-UHFFFAOYSA-N
MW406.66 g/mol
LogP2.64
Rot. Bonds4

About 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one

3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66341157) has the molecular formula C13H16ClIN4O and a molecular weight of 406.66 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66341157
Molecular FormulaC13H16ClIN4O
Molecular Weight406.66 g/mol
Exact Mass406.01
IUPAC Name3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCc1nn(CC)c(Cn2c(C)ncc(I)c2=O)c1Cl
InChIInChI=1S/C13H16ClIN4O/c1-4-10-12(14)11(19(5-2)17-10)7-18-8(3)16-6-9(15)13(18)20/h6H,4-5,7H2,1-3H3
InChIKeyCHHVNAQQADIRFO-UHFFFAOYSA-N
XLogP2.64
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342037
3-[(5-chloropyrazin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 103054602
3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340468
6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one
CID 114582172
5-iodo-2-methyl-3-(pyridin-4-ylmethyl)pyrimidin-4-one
CID 66342033
3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 79241250
3-[2-(diethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342470
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanamine
CID 105161547
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanone
CID 114031567
5-iodo-2-methyl-3-[(3-propylimidazol-4-yl)methyl]pyrimidin-4-one
CID 66340040
3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342265
3-[(5-bromofuran-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66343172

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 66341157) is 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one is CCc1nn(CC)c(Cn2c(C)ncc(I)c2=O)c1Cl.
What is the InChIKey of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is CHHVNAQQADIRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN4O/c1-4-10-12(14)11(19(5-2)17-10)7-18-8(3)16-6-9(15)13(18)20/h6H,4-5,7H2,1-3H3.
What are the key properties of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 406.66 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66341157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).