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

C13H9F2N5O2 — CID 147809019

IUPAC4-[(1S,2S)-2-(difluoromethyl)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]1C(F)F
InChIInChI=1S/C13H9F2N5O2/c14-11(15)7-1-5(7)6-2-9(19-20-10(6)3-16)8-4-17-13(22)18-12(8)21/h2,4-5,7,11H,1H2,(H2,17,18,21,22)/t5-,7+/m1/s1
InChIKeyHMZOSFGMXRDSCV-VDTYLAMSSA-N
MW305.24 g/mol
LogP0.76
Rot. Bonds3

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

4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile (PubChem CID 147809019) has the molecular formula C13H9F2N5O2 and a molecular weight of 305.24 g/mol. Its IUPAC name is 4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
PubChem CID147809019
Molecular FormulaC13H9F2N5O2
Molecular Weight305.24 g/mol
Exact Mass305.07
IUPAC Name4-[(1S,2S)-2-(difluoromethyl)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]1C(F)F
InChIInChI=1S/C13H9F2N5O2/c14-11(15)7-1-5(7)6-2-9(19-20-10(6)3-16)8-4-17-13(22)18-12(8)21/h2,4-5,7,11H,1H2,(H2,17,18,21,22)/t5-,7+/m1/s1
InChIKeyHMZOSFGMXRDSCV-VDTYLAMSSA-N
XLogP0.76
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
The IUPAC name of 4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile (CID 147809019) is 4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile.
What is the SMILES notation for 4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
The canonical SMILES for 4-[(1S,2S)-2-(difluoromethyl)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]1C(F)F.
What is the InChIKey of 4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
The InChIKey is HMZOSFGMXRDSCV-VDTYLAMSSA-N. The full InChI is InChI=1S/C13H9F2N5O2/c14-11(15)7-1-5(7)6-2-9(19-20-10(6)3-16)8-4-17-13(22)18-12(8)21/h2,4-5,7,11H,1H2,(H2,17,18,21,22)/t5-,7+/m1/s1.
What are the key properties of 4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile?
4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile has a molecular weight of 305.24 g/mol, XLogP of 0.76, 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-(difluoromethyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile is sourced from PubChem (CID 147809019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).