4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one

C15H19IN4O — CID 136973680

IUPAC4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(CCCNc1nc[nH]c(=O)c1I)Cc1ccccc1
InChIInChI=1S/C15H19IN4O/c1-20(10-12-6-3-2-4-7-12)9-5-8-17-14-13(16)15(21)19-11-18-14/h2-4,6-7,11H,5,8-10H2,1H3,(H2,17,18,19,21)
InChIKeyNJISNMBJWTXGOS-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.31
Rot. Bonds7

About 4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one

4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136973680) has the molecular formula C15H19IN4O and a molecular weight of 398.25 g/mol. Its IUPAC name is 4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136973680
Molecular FormulaC15H19IN4O
Molecular Weight398.25 g/mol
Exact Mass398.06
IUPAC Name4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(CCCNc1nc[nH]c(=O)c1I)Cc1ccccc1
InChIInChI=1S/C15H19IN4O/c1-20(10-12-6-3-2-4-7-12)9-5-8-17-14-13(16)15(21)19-11-18-14/h2-4,6-7,11H,5,8-10H2,1H3,(H2,17,18,19,21)
InChIKeyNJISNMBJWTXGOS-UHFFFAOYSA-N
XLogP2.31
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.31
H-Bond Donors ≤ 52
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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Related Compounds

5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807
N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine
CID 115620645
5-iodo-4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957186
N'-benzyl-N-(5-fluoropyrimidin-2-yl)-N'-methylpropane-1,3-diamine
CID 115749884
2-N-[3-[benzyl(methyl)amino]propyl]pyridine-2,3-diamine
CID 28903560
N'-benzyl-N'-methyl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 756726
N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine
CID 79639329
4-N-[3-[benzyl(methyl)amino]propyl]-5-methylpyrimidine-2,4-diamine
CID 80771946
4-[[2-(dimethylamino)-2-methylpropyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136956500
4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956551
4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970724
2-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-2,5-diamine
CID 102767271

Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one (CID 136973680) is 4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one is CN(CCCNc1nc[nH]c(=O)c1I)Cc1ccccc1.
What is the InChIKey of 4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NJISNMBJWTXGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN4O/c1-20(10-12-6-3-2-4-7-12)9-5-8-17-14-13(16)15(21)19-11-18-14/h2-4,6-7,11H,5,8-10H2,1H3,(H2,17,18,19,21).
What are the key properties of 4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one?
4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 398.25 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136973680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).