4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile

C18H11F2N5O2 — CID 166999579

IUPAC4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
SMILESN#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C18H11F2N5O2/c19-9-1-8(2-10(20)3-9)11-4-12(11)13-5-15(24-25-16(13)6-21)14-7-22-18(27)23-17(14)26/h1-3,5,7,11-12H,4H2,(H2,22,23,26,27)/t11-,12+/m1/s1
InChIKeyOILFGKLSWAXYQQ-NEPJUHHUSA-N
MW367.32 g/mol
LogP1.94
Rot. Bonds3

About 4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile

4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile (PubChem CID 166999579) has the molecular formula C18H11F2N5O2 and a molecular weight of 367.32 g/mol. Its IUPAC name is 4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
PubChem CID166999579
Molecular FormulaC18H11F2N5O2
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC Name4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
SMILESN#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C18H11F2N5O2/c19-9-1-8(2-10(20)3-9)11-4-12(11)13-5-15(24-25-16(13)6-21)14-7-22-18(27)23-17(14)26/h1-3,5,7,11-12H,4H2,(H2,22,23,26,27)/t11-,12+/m1/s1
InChIKeyOILFGKLSWAXYQQ-NEPJUHHUSA-N
XLogP1.94
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]pyridazine-3-carbonitrile
CID 169288688
6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile
CID 169288686
6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[2-[(E)-2-fluoroethenyl]cyclopropyl]pyridazine-3-carbonitrile
CID 169493819
4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen
CID 153338359
4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
CID 170014680
5-[8-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157032884
4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
CID 169288714
5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163289236
5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163289241
5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 166999572
4-(3,3-difluoropyrrolidin-1-yl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
CID 163274145
5-[6-methyl-5-[2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163394472

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
The IUPAC name of 4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile (CID 166999579) is 4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile.
What is the SMILES notation for 4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
The canonical SMILES for 4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile is N#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of 4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
The InChIKey is OILFGKLSWAXYQQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H11F2N5O2/c19-9-1-8(2-10(20)3-9)11-4-12(11)13-5-15(24-25-16(13)6-21)14-7-22-18(27)23-17(14)26/h1-3,5,7,11-12H,4H2,(H2,22,23,26,27)/t11-,12+/m1/s1.
What are the key properties of 4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile has a molecular weight of 367.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile is sourced from PubChem (CID 166999579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).