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

Name: 3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₁₆N₄ — CID 175696139

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine
PubChem CID	175696139
Molecular Formula	C₂₀H₁₆N₄
Molecular Weight	312.38 g/mol
Exact Mass	312.14
IUPAC Name	3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine
SMILES	Cc1nnc(-c2cncnc2)cc1[C@H]1C[C@@H]1C#Cc1ccccc1
InChI	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
InChIKey	VLAUIFXYDUXMNU-LPHOPBHVSA-N
XLogP	3.40
TPSA	51.56 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.38
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 175696139 — identifiers, structure, computed properties (public domain)

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