1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid

C9H9F2N3O2 — CID 126849052

IUPAC1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cc(C(F)F)ncn2)C1
InChIInChI=1S/C9H9F2N3O2/c10-8(11)6-1-7(13-4-12-6)14-2-5(3-14)9(15)16/h1,4-5,8H,2-3H2,(H,15,16)
InChIKeyXMAJIUOXPDCPHN-UHFFFAOYSA-N
MW229.19 g/mol
LogP0.94
Rot. Bonds3

About 1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid

1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid (PubChem CID 126849052) has the molecular formula C9H9F2N3O2 and a molecular weight of 229.19 g/mol. Its IUPAC name is 1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid
PubChem CID126849052
Molecular FormulaC9H9F2N3O2
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cc(C(F)F)ncn2)C1
InChIInChI=1S/C9H9F2N3O2/c10-8(11)6-1-7(13-4-12-6)14-2-5(3-14)9(15)16/h1,4-5,8H,2-3H2,(H,15,16)
InChIKeyXMAJIUOXPDCPHN-UHFFFAOYSA-N
XLogP0.94
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 126849074
1-(6-cyanopyrimidin-4-yl)azetidine-3-carboxylic acid
CID 127019238
1-[6-(cyclopropylmethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid
CID 126848203
2-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 171994455
tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 126850026
1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid
CID 126848857
2-methyl-1-(6-propan-2-ylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 106742662
5-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 122106917
3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol
CID 166257159
4-(4-benzylpiperazin-1-yl)-6-(difluoromethyl)pyrimidine
CID 126850021
4-methyl-1-(6-propan-2-yloxypyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 66332415
4-[4-(3-bromophenyl)piperazin-1-yl]-6-(difluoromethyl)pyrimidine
CID 166366810

Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid (CID 126849052) is 1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cc(C(F)F)ncn2)C1.
What is the InChIKey of 1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid?
The InChIKey is XMAJIUOXPDCPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O2/c10-8(11)6-1-7(13-4-12-6)14-2-5(3-14)9(15)16/h1,4-5,8H,2-3H2,(H,15,16).
What are the key properties of 1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid?
1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid has a molecular weight of 229.19 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethyl)pyrimidin-4-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 126849052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).