2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine

C19H15F2N3O — CID 155780225

IUPAC2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine
SMILESCOc1cc([C@H]2C[C@H]2c2ccc(-c3ncccn3)nc2)cc(F)c1F
InChIInChI=1S/C19H15F2N3O/c1-25-17-8-12(7-15(20)18(17)21)14-9-13(14)11-3-4-16(24-10-11)19-22-5-2-6-23-19/h2-8,10,13-14H,9H2,1H3/t13-,14+/m0/s1
InChIKeyAFJMJBUXBHLOAM-UONOGXRCSA-N
MW339.35 g/mol
LogP4.10
Rot. Bonds4

About 2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine

2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine (PubChem CID 155780225) has the molecular formula C19H15F2N3O and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine
PubChem CID155780225
Molecular FormulaC19H15F2N3O
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine
SMILESCOc1cc([C@H]2C[C@H]2c2ccc(-c3ncccn3)nc2)cc(F)c1F
InChIInChI=1S/C19H15F2N3O/c1-25-17-8-12(7-15(20)18(17)21)14-9-13(14)11-3-4-16(24-10-11)19-22-5-2-6-23-19/h2-8,10,13-14H,9H2,1H3/t13-,14+/m0/s1
InChIKeyAFJMJBUXBHLOAM-UONOGXRCSA-N
XLogP4.10
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine?
The IUPAC name of 2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine (CID 155780225) is 2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine.
What is the SMILES notation for 2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine?
The canonical SMILES for 2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine is COc1cc([C@H]2C[C@H]2c2ccc(-c3ncccn3)nc2)cc(F)c1F.
What is the InChIKey of 2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine?
The InChIKey is AFJMJBUXBHLOAM-UONOGXRCSA-N. The full InChI is InChI=1S/C19H15F2N3O/c1-25-17-8-12(7-15(20)18(17)21)14-9-13(14)11-3-4-16(24-10-11)19-22-5-2-6-23-19/h2-8,10,13-14H,9H2,1H3/t13-,14+/m0/s1.
What are the key properties of 2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine?
2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine has a molecular weight of 339.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine is sourced from PubChem (CID 155780225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).