3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine

C20H16N4 — CID 175696139

IUPAC3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine
SMILESCc1nnc(-c2cncnc2)cc1[C@H]1C[C@@H]1C#Cc1ccccc1
InChIInChI=1S/C20H16N4/c1-14-18(10-20(24-23-14)17-11-21-13-22-12-17)19-9-16(19)8-7-15-5-3-2-4-6-15/h2-6,10-13,16,19H,9H2,1H3/t16-,19-/m0/s1
InChIKeyVLAUIFXYDUXMNU-LPHOPBHVSA-N
MW312.38 g/mol
LogP3.40
Rot. Bonds2

About 3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine

3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine (PubChem CID 175696139) has the molecular formula C20H16N4 and a molecular weight of 312.38 g/mol. Its IUPAC name is 3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine.

Molecular Properties

Compound Name3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine
PubChem CID175696139
Molecular FormulaC20H16N4
Molecular Weight312.38 g/mol
Exact Mass312.14
IUPAC Name3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine
SMILESCc1nnc(-c2cncnc2)cc1[C@H]1C[C@@H]1C#Cc1ccccc1
InChIInChI=1S/C20H16N4/c1-14-18(10-20(24-23-14)17-11-21-13-22-12-17)19-9-16(19)8-7-15-5-3-2-4-6-15/h2-6,10-13,16,19H,9H2,1H3/t16-,19-/m0/s1
InChIKeyVLAUIFXYDUXMNU-LPHOPBHVSA-N
XLogP3.40
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine?
The IUPAC name of 3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine (CID 175696139) is 3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine.
What is the SMILES notation for 3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine?
The canonical SMILES for 3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine is Cc1nnc(-c2cncnc2)cc1[C@H]1C[C@@H]1C#Cc1ccccc1.
What is the InChIKey of 3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine?
The InChIKey is VLAUIFXYDUXMNU-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H16N4/c1-14-18(10-20(24-23-14)17-11-21-13-22-12-17)19-9-16(19)8-7-15-5-3-2-4-6-15/h2-6,10-13,16,19H,9H2,1H3/t16-,19-/m0/s1.
What are the key properties of 3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine?
3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine has a molecular weight of 312.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine is sourced from PubChem (CID 175696139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).