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

C12H19IN4O2 — CID 136978206

IUPAC4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESNC1CCC(OCCNc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H19IN4O2/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)
InChIKeyCCYVDBIJTKVBDO-UHFFFAOYSA-N
MW378.21 g/mol
LogP1.07
Rot. Bonds5

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

4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136978206) has the molecular formula C12H19IN4O2 and a molecular weight of 378.21 g/mol. Its IUPAC name is 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136978206
Molecular FormulaC12H19IN4O2
Molecular Weight378.21 g/mol
Exact Mass378.06
IUPAC Name4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESNC1CCC(OCCNc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H19IN4O2/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)
InChIKeyCCYVDBIJTKVBDO-UHFFFAOYSA-N
XLogP1.07
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one (CID 136978206) is 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one is NC1CCC(OCCNc2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is CCYVDBIJTKVBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN4O2/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-iodo-1H-pyrimidin-6-one?
4-[2-(4-aminocyclohexyl)oxyethylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 378.21 g/mol, XLogP of 1.07, 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-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136978206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).