[6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate

C13H13F2N5O2 — CID 166710154

IUPAC[6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate
SMILESCC(NC(=O)OCc1ccc(C(F)F)nn1)c1ncccn1
InChIInChI=1S/C13H13F2N5O2/c1-8(12-16-5-2-6-17-12)18-13(21)22-7-9-3-4-10(11(14)15)20-19-9/h2-6,8,11H,7H2,1H3,(H,18,21)
InChIKeyBRPOUURZEIQCOS-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.19
Rot. Bonds5

About [6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate

[6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate (PubChem CID 166710154) has the molecular formula C13H13F2N5O2 and a molecular weight of 309.28 g/mol. Its IUPAC name is [6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate.

Molecular Properties

Compound Name[6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate
PubChem CID166710154
Molecular FormulaC13H13F2N5O2
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name[6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate
SMILESCC(NC(=O)OCc1ccc(C(F)F)nn1)c1ncccn1
InChIInChI=1S/C13H13F2N5O2/c1-8(12-16-5-2-6-17-12)18-13(21)22-7-9-3-4-10(11(14)15)20-19-9/h2-6,8,11H,7H2,1H3,(H,18,21)
InChIKeyBRPOUURZEIQCOS-UHFFFAOYSA-N
XLogP2.19
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6-ethoxypyridazin-3-yl)methyl N-(1-pyrimidin-2-ylethyl)carbamate
CID 166710004
[5-(oxetan-3-yloxy)-2-pyridinyl]methyl N-(1-pyrimidin-2-ylethyl)carbamate
CID 166710032
benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate
CID 26370266
2-hydroxyethyl N-[(1R)-1-pyridin-2-ylethyl]carbamate
CID 81406872
2-chloro-N-[1-[4-(difluoromethyl)pyrimidin-2-yl]ethyl]propanamide
CID 146095109
(1R)-N-[(6-methoxypyridazin-3-yl)methyl]-1-pyrimidin-2-ylethanamine
CID 156830398
methyl 2-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 86336679
benzyl N-[(1S)-1-quinoxalin-2-ylethyl]carbamate
CID 10804659
(2S)-2-(pyridin-2-ylmethoxycarbonylamino)hexanoic acid
CID 54309144
benzyl N-[(3S)-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamate
CID 46702033
ethyl N-(dipyridin-2-ylmethyl)carbamate
CID 162768521
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934

Frequently Asked Questions

What is the IUPAC name of [6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate?
The IUPAC name of [6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate (CID 166710154) is [6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate.
What is the SMILES notation for [6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate?
The canonical SMILES for [6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate is CC(NC(=O)OCc1ccc(C(F)F)nn1)c1ncccn1.
What is the InChIKey of [6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate?
The InChIKey is BRPOUURZEIQCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N5O2/c1-8(12-16-5-2-6-17-12)18-13(21)22-7-9-3-4-10(11(14)15)20-19-9/h2-6,8,11H,7H2,1H3,(H,18,21).
What are the key properties of [6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate?
[6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate has a molecular weight of 309.28 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(difluoromethyl)pyridazin-3-yl]methyl N-(1-pyrimidin-2-ylethyl)carbamate is sourced from PubChem (CID 166710154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).