4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen

C12H11F2N5O2 — CID 153338359

IUPAC4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen
SMILESN#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@@H]1CC1(F)F.[H][H].[H][H]
InChIInChI=1S/C12H7F2N5O2.2H2/c13-12(14)2-7(12)5-1-8(18-19-9(5)3-15)6-4-16-11(21)17-10(6)20;;/h1,4,7H,2H2,(H2,16,17,20,21);2*1H/t7-;;/m0../s1
InChIKeyLNVRAORYUMUMFM-KLXURFKVSA-N
MW295.25 g/mol
LogP1.01
Rot. Bonds2

About 4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen

4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen (PubChem CID 153338359) has the molecular formula C12H11F2N5O2 and a molecular weight of 295.25 g/mol. Its IUPAC name is 4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen
PubChem CID153338359
Molecular FormulaC12H11F2N5O2
Molecular Weight295.25 g/mol
Exact Mass295.09
IUPAC Name4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen
SMILESN#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@@H]1CC1(F)F.[H][H].[H][H]
InChIInChI=1S/C12H7F2N5O2.2H2/c13-12(14)2-7(12)5-1-8(18-19-9(5)3-15)6-4-16-11(21)17-10(6)20;;/h1,4,7H,2H2,(H2,16,17,20,21);2*1H/t7-;;/m0../s1
InChIKeyLNVRAORYUMUMFM-KLXURFKVSA-N
XLogP1.01
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
CID 166999579
6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[2-[(E)-2-fluoroethenyl]cyclopropyl]pyridazine-3-carbonitrile
CID 169493819
4-(3,3-difluoropyrrolidin-1-yl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
CID 163274145
4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
CID 163274209
4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
CID 170014680
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
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-[8-(2,2-difluorocyclopropyl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 163394455
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
ethane;5-[6-methyl-5-(2-propylcyclopropyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione;molecular hydrogen
CID 153338377

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen?
The IUPAC name of 4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen (CID 153338359) is 4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen.
What is the SMILES notation for 4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen?
The canonical SMILES for 4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen is N#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@@H]1CC1(F)F.[H][H].[H][H].
What is the InChIKey of 4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen?
The InChIKey is LNVRAORYUMUMFM-KLXURFKVSA-N. The full InChI is InChI=1S/C12H7F2N5O2.2H2/c13-12(14)2-7(12)5-1-8(18-19-9(5)3-15)6-4-16-11(21)17-10(6)20;;/h1,4,7H,2H2,(H2,16,17,20,21);2*1H/t7-;;/m0../s1.
What are the key properties of 4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen?
4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen has a molecular weight of 295.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen is sourced from PubChem (CID 153338359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).