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

C18H14F2N4O — CID 155779857

IUPAC5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine
SMILESCOc1cc([C@H]2C[C@H]2c2cnc(-c3ccncn3)nc2)cc(F)c1F
InChIInChI=1S/C18H14F2N4O/c1-25-16-5-10(4-14(19)17(16)20)12-6-13(12)11-7-22-18(23-8-11)15-2-3-21-9-24-15/h2-5,7-9,12-13H,6H2,1H3/t12-,13+/m1/s1
InChIKeyVOMZWFTYGJVSJK-OLZOCXBDSA-N
MW340.33 g/mol
LogP3.49
Rot. Bonds4

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

5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine (PubChem CID 155779857) has the molecular formula C18H14F2N4O and a molecular weight of 340.33 g/mol. Its IUPAC name is 5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine.

Molecular Properties

Compound Name5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine
PubChem CID155779857
Molecular FormulaC18H14F2N4O
Molecular Weight340.33 g/mol
Exact Mass340.11
IUPAC Name5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine
SMILESCOc1cc([C@H]2C[C@H]2c2cnc(-c3ccncn3)nc2)cc(F)c1F
InChIInChI=1S/C18H14F2N4O/c1-25-16-5-10(4-14(19)17(16)20)12-6-13(12)11-7-22-18(23-8-11)15-2-3-21-9-24-15/h2-5,7-9,12-13H,6H2,1H3/t12-,13+/m1/s1
InChIKeyVOMZWFTYGJVSJK-OLZOCXBDSA-N
XLogP3.49
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine
CID 155780225
5-[(1R,2S)-2-(4-fluoro-3,5-dimethoxyphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780118
5-[2-(4-fluoro-3-methoxy-5-methylphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780306
5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779847
trans-(1S,2R)-2-[6-(3,4-difluoro-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine
CID 56654365
trans-(1R,2S)-2-[6-(3,4-difluoro-5-methoxyphenyl)-3-pyridinyl]cyclopropan-1-amine
CID 66714534
5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780323
5-[(1R,2R)-2-(4-chloro-2-fluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779965
4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline
CID 155780251
5-[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779838
4-(5-fluoro-2-methoxyphenyl)pyrimidine
CID 141365926
5-[(1R,2S)-2-(3,4-difluoro-5-pyrrolidin-1-ylphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780081

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine?
The IUPAC name of 5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine (CID 155779857) is 5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine.
What is the SMILES notation for 5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine?
The canonical SMILES for 5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine is COc1cc([C@H]2C[C@H]2c2cnc(-c3ccncn3)nc2)cc(F)c1F.
What is the InChIKey of 5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine?
The InChIKey is VOMZWFTYGJVSJK-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H14F2N4O/c1-25-16-5-10(4-14(19)17(16)20)12-6-13(12)11-7-22-18(23-8-11)15-2-3-21-9-24-15/h2-5,7-9,12-13H,6H2,1H3/t12-,13+/m1/s1.
What are the key properties of 5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine?
5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine has a molecular weight of 340.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-4-ylpyrimidine is sourced from PubChem (CID 155779857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).