2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid

C19H20F2N6O3 — CID 166860449

IUPAC2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
SMILES[H]/N=C/C[C@H](NC(=O)N1CCN(c2nccc(C(=O)O)n2)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C19H20F2N6O3/c20-13-9-12(10-14(21)11-13)15(1-3-22)25-19(30)27-7-5-26(6-8-27)18-23-4-2-16(24-18)17(28)29/h2-4,9-11,15,22H,1,5-8H2,(H,25,30)(H,28,29)/b22-3+/t15-/m0/s1
InChIKeyXUNZQZYFHYYFAI-TYQYRFHNSA-N
MW418.40 g/mol
LogP2.07
Rot. Bonds6

About 2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid

2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 166860449) has the molecular formula C19H20F2N6O3 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID166860449
Molecular FormulaC19H20F2N6O3
Molecular Weight418.40 g/mol
Exact Mass418.16
IUPAC Name2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
SMILES[H]/N=C/C[C@H](NC(=O)N1CCN(c2nccc(C(=O)O)n2)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C19H20F2N6O3/c20-13-9-12(10-14(21)11-13)15(1-3-22)25-19(30)27-7-5-26(6-8-27)18-23-4-2-16(24-18)17(28)29/h2-4,9-11,15,22H,1,5-8H2,(H,25,30)(H,28,29)/b22-3+/t15-/m0/s1
InChIKeyXUNZQZYFHYYFAI-TYQYRFHNSA-N
XLogP2.07
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid (CID 166860449) is 2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid is [H]/N=C/C[C@H](NC(=O)N1CCN(c2nccc(C(=O)O)n2)CC1)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is XUNZQZYFHYYFAI-TYQYRFHNSA-N. The full InChI is InChI=1S/C19H20F2N6O3/c20-13-9-12(10-14(21)11-13)15(1-3-22)25-19(30)27-7-5-26(6-8-27)18-23-4-2-16(24-18)17(28)29/h2-4,9-11,15,22H,1,5-8H2,(H,25,30)(H,28,29)/b22-3+/t15-/m0/s1.
What are the key properties of 2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid?
2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 418.40 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 166860449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).