4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one

C14H17IN4O2 — CID 136972514

IUPAC4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one
SMILESCOc1ccc(N(CCCN)c2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C14H17IN4O2/c1-21-11-5-3-10(4-6-11)19(8-2-7-16)13-12(15)14(20)18-9-17-13/h3-6,9H,2,7-8,16H2,1H3,(H,17,18,20)
InChIKeyZZSXLKKZKROJAM-UHFFFAOYSA-N
MW400.22 g/mol
LogP1.87
Rot. Bonds6

About 4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one

4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136972514) has the molecular formula C14H17IN4O2 and a molecular weight of 400.22 g/mol. Its IUPAC name is 4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136972514
Molecular FormulaC14H17IN4O2
Molecular Weight400.22 g/mol
Exact Mass400.04
IUPAC Name4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one
SMILESCOc1ccc(N(CCCN)c2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C14H17IN4O2/c1-21-11-5-3-10(4-6-11)19(8-2-7-16)13-12(15)14(20)18-9-17-13/h3-6,9H,2,7-8,16H2,1H3,(H,17,18,20)
InChIKeyZZSXLKKZKROJAM-UHFFFAOYSA-N
XLogP1.87
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one
CID 136972523
5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970981
N'-(3,6-dimethylpyrazin-2-yl)-N'-(4-methoxyphenyl)propane-1,3-diamine
CID 60870620
N'-(4-methoxyphenyl)-N'-(3-methyl-2-pyridinyl)propane-1,3-diamine
CID 62253697
N'-(3-fluoro-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine
CID 62734340
N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine
CID 106875227
N'-(3-bromo-5-chloro-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine
CID 114835416
N'-(4-methoxyphenyl)-N'-(6-methoxy-2-pyridinyl)propane-1,3-diamine
CID 63590194
N'-(4-methoxyphenyl)-N'-pyridin-2-ylpropane-1,3-diamine
CID 43319000
3-[N-(3-aminopropyl)-4-fluoroanilino]-1H-pyrazin-2-one
CID 114570610
6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione
CID 60871405
4-[butyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136993915

Frequently Asked Questions

What is the IUPAC name of 4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one (CID 136972514) is 4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one is COc1ccc(N(CCCN)c2nc[nH]c(=O)c2I)cc1.
What is the InChIKey of 4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZZSXLKKZKROJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN4O2/c1-21-11-5-3-10(4-6-11)19(8-2-7-16)13-12(15)14(20)18-9-17-13/h3-6,9H,2,7-8,16H2,1H3,(H,17,18,20).
What are the key properties of 4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one?
4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 400.22 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-aminopropyl)-4-methoxyanilino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136972514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).