2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine

C11H13ClF3N3O2 — CID 103536671

IUPAC2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOC1CN(c2cc(C(F)(F)F)nc(Cl)n2)CC1OC
InChIInChI=1S/C11H13ClF3N3O2/c1-19-6-4-18(5-7(6)20-2)9-3-8(11(13,14)15)16-10(12)17-9/h3,6-7H,4-5H2,1-2H3
InChIKeyCPOJQDFMUCGVST-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.00
Rot. Bonds3

About 2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine

2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 103536671) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID103536671
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Name2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOC1CN(c2cc(C(F)(F)F)nc(Cl)n2)CC1OC
InChIInChI=1S/C11H13ClF3N3O2/c1-19-6-4-18(5-7(6)20-2)9-3-8(11(13,14)15)16-10(12)17-9/h3,6-7H,4-5H2,1-2H3
InChIKeyCPOJQDFMUCGVST-UHFFFAOYSA-N
XLogP2.00
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine (CID 103536671) is 2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine is COC1CN(c2cc(C(F)(F)F)nc(Cl)n2)CC1OC.
What is the InChIKey of 2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is CPOJQDFMUCGVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2/c1-19-6-4-18(5-7(6)20-2)9-3-8(11(13,14)15)16-10(12)17-9/h3,6-7H,4-5H2,1-2H3.
What are the key properties of 2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine?
2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 311.69 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 103536671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).