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

C19H15N5O4S — CID 169288686

IUPAC6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc([C@H]2C[C@@H]2c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc2C#N)cc1
InChIInChI=1S/C19H15N5O4S/c1-29(27,28)11-4-2-10(3-5-11)12-6-13(12)14-7-16(23-24-17(14)8-20)15-9-21-19(26)22-18(15)25/h2-5,7,9,12-13H,6H2,1H3,(H2,21,22,25,26)/t12-,13+/m1/s1
InChIKeyBUJBDVNNNSXDCM-OLZOCXBDSA-N
MW409.43 g/mol
LogP1.07
Rot. Bonds4

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

6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile (PubChem CID 169288686) has the molecular formula C19H15N5O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile
PubChem CID169288686
Molecular FormulaC19H15N5O4S
Molecular Weight409.43 g/mol
Exact Mass409.08
IUPAC Name6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc([C@H]2C[C@@H]2c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc2C#N)cc1
InChIInChI=1S/C19H15N5O4S/c1-29(27,28)11-4-2-10(3-5-11)12-6-13(12)14-7-16(23-24-17(14)8-20)15-9-21-19(26)22-18(15)25/h2-5,7,9,12-13H,6H2,1H3,(H2,21,22,25,26)/t12-,13+/m1/s1
InChIKeyBUJBDVNNNSXDCM-OLZOCXBDSA-N
XLogP1.07
TPSA149.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile?
The IUPAC name of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile (CID 169288686) is 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile is CS(=O)(=O)c1ccc([C@H]2C[C@@H]2c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc2C#N)cc1.
What is the InChIKey of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile?
The InChIKey is BUJBDVNNNSXDCM-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H15N5O4S/c1-29(27,28)11-4-2-10(3-5-11)12-6-13(12)14-7-16(23-24-17(14)8-20)15-9-21-19(26)22-18(15)25/h2-5,7,9,12-13H,6H2,1H3,(H2,21,22,25,26)/t12-,13+/m1/s1.
What are the key properties of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile?
6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile has a molecular weight of 409.43 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methylsulfonylphenyl)cyclopropyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 169288686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).