5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride

C10H12Cl2F3N3O2 — CID 174699374

IUPAC5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1nc(C(F)(F)F)ncc1CN1CCC1
InChIInChI=1S/C10H10F3N3O2.2ClH/c11-10(12,13)9-14-4-6(5-16-2-1-3-16)7(15-9)8(17)18;;/h4H,1-3,5H2,(H,17,18);2*1H
InChIKeyMPCHYRRDARLYIA-UHFFFAOYSA-N
MW334.13 g/mol
LogP2.24
Rot. Bonds3

About 5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride

5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride (PubChem CID 174699374) has the molecular formula C10H12Cl2F3N3O2 and a molecular weight of 334.13 g/mol. Its IUPAC name is 5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride
PubChem CID174699374
Molecular FormulaC10H12Cl2F3N3O2
Molecular Weight334.13 g/mol
Exact Mass333.03
IUPAC Name5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1nc(C(F)(F)F)ncc1CN1CCC1
InChIInChI=1S/C10H10F3N3O2.2ClH/c11-10(12,13)9-14-4-6(5-16-2-1-3-16)7(15-9)8(17)18;;/h4H,1-3,5H2,(H,17,18);2*1H
InChIKeyMPCHYRRDARLYIA-UHFFFAOYSA-N
XLogP2.24
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride?
The IUPAC name of 5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride (CID 174699374) is 5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)c1nc(C(F)(F)F)ncc1CN1CCC1.
What is the InChIKey of 5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride?
The InChIKey is MPCHYRRDARLYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2.2ClH/c11-10(12,13)9-14-4-6(5-16-2-1-3-16)7(15-9)8(17)18;;/h4H,1-3,5H2,(H,17,18);2*1H.
What are the key properties of 5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride?
5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride has a molecular weight of 334.13 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 174699374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).