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

C10H14IN3O2 — CID 136951258

IUPAC4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(CCO)CC2)c1I
InChIInChI=1S/C10H14IN3O2/c11-7-8(13-6-14-9(7)16)12-5-10(1-2-10)3-4-15/h6,15H,1-5H2,(H2,12,13,14,16)
InChIKeyXUPOTRFXTBPFJV-UHFFFAOYSA-N
MW335.15 g/mol
LogP0.95
Rot. Bonds5

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

4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136951258) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is 4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136951258
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Name4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(CCO)CC2)c1I
InChIInChI=1S/C10H14IN3O2/c11-7-8(13-6-14-9(7)16)12-5-10(1-2-10)3-4-15/h6,15H,1-5H2,(H2,12,13,14,16)
InChIKeyXUPOTRFXTBPFJV-UHFFFAOYSA-N
XLogP0.95
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756217
4-(4-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772471
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857356
4-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857364
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136864264
5-chloro-4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136951257
4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136951260
5-bromo-4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136951261
5-amino-4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136951263
4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956908
4-[(2-ethyl-4-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956969
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956999

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136951258) is 4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2(CCO)CC2)c1I.
What is the InChIKey of 4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is XUPOTRFXTBPFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c11-7-8(13-6-14-9(7)16)12-5-10(1-2-10)3-4-15/h6,15H,1-5H2,(H2,12,13,14,16).
What are the key properties of 4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 335.15 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136951258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).