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

C21H18F2N4O2 — CID 155779847

IUPAC5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
SMILESFc1cc([C@H]2C[C@H]2c2cnc(-c3ncccn3)nc2)cc(O[C@H]2CCOC2)c1F
InChIInChI=1S/C21H18F2N4O2/c22-17-6-12(7-18(19(17)23)29-14-2-5-28-11-14)15-8-16(15)13-9-26-21(27-10-13)20-24-3-1-4-25-20/h1,3-4,6-7,9-10,14-16H,2,5,8,11H2/t14-,15+,16-/m0/s1
InChIKeyUXEBSUQKUUHQGU-XHSDSOJGSA-N
MW396.40 g/mol
LogP3.65
Rot. Bonds5

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

5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine (PubChem CID 155779847) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
PubChem CID155779847
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
SMILESFc1cc([C@H]2C[C@H]2c2cnc(-c3ncccn3)nc2)cc(O[C@H]2CCOC2)c1F
InChIInChI=1S/C21H18F2N4O2/c22-17-6-12(7-18(19(17)23)29-14-2-5-28-11-14)15-8-16(15)13-9-26-21(27-10-13)20-24-3-1-4-25-20/h1,3-4,6-7,9-10,14-16H,2,5,8,11H2/t14-,15+,16-/m0/s1
InChIKeyUXEBSUQKUUHQGU-XHSDSOJGSA-N
XLogP3.65
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine with MolForge

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Related Compounds

5-[(1R,2S)-2-(4-fluoro-3,5-dimethoxyphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780118
2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine
CID 155780225
5-[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779838
3-(5-bromo-2-fluorophenoxy)oxolane
CID 114672573
[3-fluoro-2-(oxolan-3-yloxy)-4-pyridinyl]methanol
CID 105383369
6-[3,4-difluoro-5-[2-(oxolan-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 122669939
4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole
CID 155780214
N-methyl-1-[4-(oxolan-3-yloxy)-3-pyridinyl]methanamine
CID 81251241
1-[3-fluoro-4-(oxolan-3-yloxy)phenyl]ethanone
CID 63559449
4-fluoro-6-(oxolan-3-yloxy)pyrimidine
CID 115416188
4-fluoro-3-[(3R)-oxolan-3-yl]oxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 141121071
5-cyclopropyl-6-[(3S)-oxolan-3-yl]oxypyridine-3-carboxylic acid
CID 125491947

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine (CID 155779847) is 5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine is Fc1cc([C@H]2C[C@H]2c2cnc(-c3ncccn3)nc2)cc(O[C@H]2CCOC2)c1F.
What is the InChIKey of 5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The InChIKey is UXEBSUQKUUHQGU-XHSDSOJGSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c22-17-6-12(7-18(19(17)23)29-14-2-5-28-11-14)15-8-16(15)13-9-26-21(27-10-13)20-24-3-1-4-25-20/h1,3-4,6-7,9-10,14-16H,2,5,8,11H2/t14-,15+,16-/m0/s1.
What are the key properties of 5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine has a molecular weight of 396.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 155779847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).