4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one

C14H23BrN4O — CID 136972588

IUPAC4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one
SMILESNCCCN(c1nc[nH]c(=O)c1Br)C1CCCCCC1
InChIInChI=1S/C14H23BrN4O/c15-12-13(17-10-18-14(12)20)19(9-5-8-16)11-6-3-1-2-4-7-11/h10-11H,1-9,16H2,(H,17,18,20)
InChIKeyCJGFYFWUSBKSPR-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.41
Rot. Bonds5

About 4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one

4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136972588) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136972588
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one
SMILESNCCCN(c1nc[nH]c(=O)c1Br)C1CCCCCC1
InChIInChI=1S/C14H23BrN4O/c15-12-13(17-10-18-14(12)20)19(9-5-8-16)11-6-3-1-2-4-7-11/h10-11H,1-9,16H2,(H,17,18,20)
InChIKeyCJGFYFWUSBKSPR-UHFFFAOYSA-N
XLogP2.41
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-cyclopentylamino]acetamide
CID 136971088
4-[3-aminopropyl(methyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972460
5-bromo-4-[cyclopropyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970733
4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one
CID 136978631
5-amino-4-[cyclohexyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136979613
4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136977712
4-[3-aminopropyl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972544
4-[(4-aminophenyl)methyl-cyclopropylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979258
4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 137008125
N'-(5-bromo-3-methyl-2-pyridinyl)-N'-cyclohexylpropane-1,3-diamine
CID 79712452
N'-(5-bromo-3-methyl-2-pyridinyl)-N'-cycloheptylpropane-1,3-diamine
CID 79712548
5-amino-4-[cyclobutyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136827311

Frequently Asked Questions

What is the IUPAC name of 4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one (CID 136972588) is 4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one is NCCCN(c1nc[nH]c(=O)c1Br)C1CCCCCC1.
What is the InChIKey of 4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is CJGFYFWUSBKSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c15-12-13(17-10-18-14(12)20)19(9-5-8-16)11-6-3-1-2-4-7-11/h10-11H,1-9,16H2,(H,17,18,20).
What are the key properties of 4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one?
4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 343.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-aminopropyl(cycloheptyl)amino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136972588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).