(2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

C12H16ClN3O3 — CID 103538513

IUPAC(2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(N)nc(Cl)c2)CC1OC
InChIInChI=1S/C12H16ClN3O3/c1-18-8-5-16(6-9(8)19-2)12(17)7-3-10(13)15-11(14)4-7/h3-4,8-9H,5-6H2,1-2H3,(H2,14,15)
InChIKeyCDMQDVDZOJXUAQ-UHFFFAOYSA-N
MW285.73 g/mol
LogP0.80
Rot. Bonds3

About (2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

(2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (PubChem CID 103538513) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is (2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
PubChem CID103538513
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name(2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(N)nc(Cl)c2)CC1OC
InChIInChI=1S/C12H16ClN3O3/c1-18-8-5-16(6-9(8)19-2)12(17)7-3-10(13)15-11(14)4-7/h3-4,8-9H,5-6H2,1-2H3,(H2,14,15)
InChIKeyCDMQDVDZOJXUAQ-UHFFFAOYSA-N
XLogP0.80
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The IUPAC name of (2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (CID 103538513) is (2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is COC1CN(C(=O)c2cc(N)nc(Cl)c2)CC1OC.
What is the InChIKey of (2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The InChIKey is CDMQDVDZOJXUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-18-8-5-16(6-9(8)19-2)12(17)7-3-10(13)15-11(14)4-7/h3-4,8-9H,5-6H2,1-2H3,(H2,14,15).
What are the key properties of (2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
(2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone has a molecular weight of 285.73 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103538513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).