5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one

C11H16IN3O2 — CID 136756217

IUPAC5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
SMILESCOCCC1(CNc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H16IN3O2/c1-17-5-4-11(2-3-11)6-13-9-8(12)10(16)15-7-14-9/h7H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyPXBHDVSHVCHCES-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.60
Rot. Bonds6

About 5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one

5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136756217) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
PubChem CID136756217
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
SMILESCOCCC1(CNc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H16IN3O2/c1-17-5-4-11(2-3-11)6-13-9-8(12)10(16)15-7-14-9/h7H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyPXBHDVSHVCHCES-UHFFFAOYSA-N
XLogP1.60
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723594
5-methoxy-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756212
5-amino-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756213
5-chloro-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756215
4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756219
5-bromo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756220
5-iodo-4-[(1-propan-2-ylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136824072
4-[(1-ethylcyclopropyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136852225
5-iodo-4-[(1-propylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136852234
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857356
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136864264
4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136951258

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one (CID 136756217) is 5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one is COCCC1(CNc2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is PXBHDVSHVCHCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-17-5-4-11(2-3-11)6-13-9-8(12)10(16)15-7-14-9/h7H,2-6H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one?
5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 349.17 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136756217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).