4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one

C10H14IN3O3 — CID 136868275

IUPAC4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCOC1CN(c2nc[nH]c(=O)c2I)CC1OC
InChIInChI=1S/C10H14IN3O3/c1-16-6-3-14(4-7(6)17-2)9-8(11)10(15)13-5-12-9/h5-7H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyPWSDBAYKXKSWET-UHFFFAOYSA-N
MW351.14 g/mol
LogP0.22
Rot. Bonds3

About 4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136868275) has the molecular formula C10H14IN3O3 and a molecular weight of 351.14 g/mol. Its IUPAC name is 4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136868275
Molecular FormulaC10H14IN3O3
Molecular Weight351.14 g/mol
Exact Mass351.01
IUPAC Name4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCOC1CN(c2nc[nH]c(=O)c2I)CC1OC
InChIInChI=1S/C10H14IN3O3/c1-16-6-3-14(4-7(6)17-2)9-8(11)10(15)13-5-12-9/h5-7H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyPWSDBAYKXKSWET-UHFFFAOYSA-N
XLogP0.22
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-pyrrolidin-3-yloxy-1H-pyrimidin-6-one
CID 114586324
4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136689234
4-[(3R)-3-hydroxypyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136689235
5-amino-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706902
5-methoxy-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706904
4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706905
5-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706908
4-(3,4-dimethoxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136706910
4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706911
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136713903
4-(3,4-dihydroxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136766524
5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820293

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136868275) is 4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one is COC1CN(c2nc[nH]c(=O)c2I)CC1OC.
What is the InChIKey of 4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is PWSDBAYKXKSWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O3/c1-16-6-3-14(4-7(6)17-2)9-8(11)10(15)13-5-12-9/h5-7H,3-4H2,1-2H3,(H,12,13,15).
What are the key properties of 4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 351.14 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136868275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).