2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid

C8H9F2N3O2 — CID 127020420

IUPAC2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid
SMILESCC(Nc1ncc(C(=O)O)cn1)C(F)F
InChIInChI=1S/C8H9F2N3O2/c1-4(6(9)10)13-8-11-2-5(3-12-8)7(14)15/h2-4,6H,1H3,(H,14,15)(H,11,12,13)
InChIKeyOVKJPHVGLAJDGV-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.24
Rot. Bonds4

About 2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid

2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid (PubChem CID 127020420) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.18 g/mol. Its IUPAC name is 2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid
PubChem CID127020420
Molecular FormulaC8H9F2N3O2
Molecular Weight217.18 g/mol
Exact Mass217.07
IUPAC Name2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid
SMILESCC(Nc1ncc(C(=O)O)cn1)C(F)F
InChIInChI=1S/C8H9F2N3O2/c1-4(6(9)10)13-8-11-2-5(3-12-8)7(14)15/h2-4,6H,1H3,(H,14,15)(H,11,12,13)
InChIKeyOVKJPHVGLAJDGV-UHFFFAOYSA-N
XLogP1.24
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1-difluoropropan-2-ylamino)benzoic acid
CID 102868222
2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidine-5-carboxylic acid
CID 134177592
2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 140626311
2-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidine-5-carboxylic acid
CID 167880425
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
2-[[(1S)-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 141139654
2-[(propan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 84666060
4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid
CID 83181728
2-(1-methylsulfonylethyl)pyrimidine-5-carboxylic acid
CID 116633406
6-(1-carboxyethylamino)pyridine-3-carboxylic acid
CID 82357197
2-(butan-2-ylamino)-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
CID 109249139
2-(propan-2-ylamino)quinazoline-6-carboxylic acid
CID 165494304

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid (CID 127020420) is 2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid is CC(Nc1ncc(C(=O)O)cn1)C(F)F.
What is the InChIKey of 2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid?
The InChIKey is OVKJPHVGLAJDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c1-4(6(9)10)13-8-11-2-5(3-12-8)7(14)15/h2-4,6H,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid?
2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid has a molecular weight of 217.18 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropan-2-ylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 127020420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).