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

C10H14ClN3O3 — CID 136868276

IUPAC5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCOC1CN(c2nc[nH]c(=O)c2Cl)CC1OC
InChIInChI=1S/C10H14ClN3O3/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)
InChIKeyBIUMPEBTWCIMFP-UHFFFAOYSA-N
MW259.69 g/mol
LogP0.27
Rot. Bonds3

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

5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136868276) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is 5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136868276
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Name5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCOC1CN(c2nc[nH]c(=O)c2Cl)CC1OC
InChIInChI=1S/C10H14ClN3O3/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)
InChIKeyBIUMPEBTWCIMFP-UHFFFAOYSA-N
XLogP0.27
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 136868276) is 5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one is COC1CN(c2nc[nH]c(=O)c2Cl)CC1OC.
What is the InChIKey of 5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is BIUMPEBTWCIMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/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 5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 259.69 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136868276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).