N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide

C14H15IN4O2 — CID 136956187

IUPACN-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNc2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C14H15IN4O2/c1-9-2-4-10(5-3-9)13(20)17-7-6-16-12-11(15)14(21)19-8-18-12/h2-5,8H,6-7H2,1H3,(H,17,20)(H2,16,18,19,21)
InChIKeyFZXAUONDCPQNPL-UHFFFAOYSA-N
MW398.20 g/mol
LogP1.52
Rot. Bonds5

About N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide

N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide (PubChem CID 136956187) has the molecular formula C14H15IN4O2 and a molecular weight of 398.20 g/mol. Its IUPAC name is N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
PubChem CID136956187
Molecular FormulaC14H15IN4O2
Molecular Weight398.20 g/mol
Exact Mass398.02
IUPAC NameN-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNc2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C14H15IN4O2/c1-9-2-4-10(5-3-9)13(20)17-7-6-16-12-11(15)14(21)19-8-18-12/h2-5,8H,6-7H2,1H3,(H,17,20)(H2,16,18,19,21)
InChIKeyFZXAUONDCPQNPL-UHFFFAOYSA-N
XLogP1.52
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 51.52
H-Bond Donors ≤ 53
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

4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
4-methyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]benzamide
CID 60965045
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylacetamide
CID 136993962
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807
N-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 106192847
5-iodo-4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957186
N-[2-[(3-bromo-5-chloro-2-pyridinyl)amino]ethyl]-4-methylbenzamide
CID 114835711
N-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]ethyl]-4-methylbenzamide
CID 114385948
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-(3-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136972130
N-[2-[(6-amino-3-pyridinyl)amino]ethyl]-4-methylbenzamide
CID 82331694
N-[2-[(2-aminoacetyl)amino]ethyl]-4-methylbenzamide
CID 54880610

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide (CID 136956187) is N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNc2nc[nH]c(=O)c2I)cc1.
What is the InChIKey of N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide?
The InChIKey is FZXAUONDCPQNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN4O2/c1-9-2-4-10(5-3-9)13(20)17-7-6-16-12-11(15)14(21)19-8-18-12/h2-5,8H,6-7H2,1H3,(H,17,20)(H2,16,18,19,21).
What are the key properties of N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide?
N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide has a molecular weight of 398.20 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 136956187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).