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

C21H21FN4O — CID 155779881

IUPAC5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine
SMILESCOc1cc([C@H]2C[C@H]2c2cnc(-c3ncccn3)nc2C(C)C)ccc1F
InChIInChI=1S/C21H21FN4O/c1-12(2)19-16(11-25-21(26-19)20-23-7-4-8-24-20)15-10-14(15)13-5-6-17(22)18(9-13)27-3/h4-9,11-12,14-15H,10H2,1-3H3/t14-,15-/m1/s1
InChIKeyYQDCWCGYQZWNBN-HUUCEWRRSA-N
MW364.42 g/mol
LogP4.48
Rot. Bonds5

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

5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine (PubChem CID 155779881) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine
PubChem CID155779881
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine
SMILESCOc1cc([C@H]2C[C@H]2c2cnc(-c3ncccn3)nc2C(C)C)ccc1F
InChIInChI=1S/C21H21FN4O/c1-12(2)19-16(11-25-21(26-19)20-23-7-4-8-24-20)15-10-14(15)13-5-6-17(22)18(9-13)27-3/h4-9,11-12,14-15H,10H2,1-3H3/t14-,15-/m1/s1
InChIKeyYQDCWCGYQZWNBN-HUUCEWRRSA-N
XLogP4.48
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine (CID 155779881) is 5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine is COc1cc([C@H]2C[C@H]2c2cnc(-c3ncccn3)nc2C(C)C)ccc1F.
What is the InChIKey of 5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine?
The InChIKey is YQDCWCGYQZWNBN-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-12(2)19-16(11-25-21(26-19)20-23-7-4-8-24-20)15-10-14(15)13-5-6-17(22)18(9-13)27-3/h4-9,11-12,14-15H,10H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of 5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine?
5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine has a molecular weight of 364.42 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 155779881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).