4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one

C12H19BrN4O2 — CID 136978202

IUPAC4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one
SMILESNC1CCC(OCCNc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H19BrN4O2/c13-10-11(16-7-17-12(10)18)15-5-6-19-9-3-1-8(14)2-4-9/h7-9H,1-6,14H2,(H2,15,16,17,18)
InChIKeyUZIZQHGKGUAOGA-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.23
Rot. Bonds5

About 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one

4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136978202) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136978202
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one
SMILESNC1CCC(OCCNc2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H19BrN4O2/c13-10-11(16-7-17-12(10)18)15-5-6-19-9-3-1-8(14)2-4-9/h7-9H,1-6,14H2,(H2,15,16,17,18)
InChIKeyUZIZQHGKGUAOGA-UHFFFAOYSA-N
XLogP1.23
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-[2-(methylamino)cyclohexyl]oxy-1H-pyrimidin-6-one
CID 102634696
4-(4-aminocyclohexyl)oxy-5-bromo-1H-pyrimidin-6-one
CID 102729376
4-(2-aminocyclohexyl)oxy-5-bromo-1H-pyrimidin-6-one
CID 114586602
5-bromo-4-[(4-hydroxycyclohexyl)amino]-1H-pyrimidin-6-one
CID 136695136
5-bromo-4-(oxan-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136956337
5-bromo-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 136956675
5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136957627
4-[2-(4-aminocyclohexyl)oxyethylamino]-1H-pyrimidin-6-one
CID 136978200
4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136978203
4-[2-(4-aminocyclohexyl)oxyethylamino]-5-chloro-1H-pyrimidin-6-one
CID 136978205
4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136978206
5-amino-4-[2-(4-aminocyclohexyl)oxyethylamino]-1H-pyrimidin-6-one
CID 136978207

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one (CID 136978202) is 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one is NC1CCC(OCCNc2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is UZIZQHGKGUAOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c13-10-11(16-7-17-12(10)18)15-5-6-19-9-3-1-8(14)2-4-9/h7-9H,1-6,14H2,(H2,15,16,17,18).
What are the key properties of 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one?
4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 331.21 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136978202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).