2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine

C19H21ClFN3O — CID 155780149

IUPAC2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine
SMILESCOc1cc([C@@H]2C[C@H]2c2cnc(Cl)nc2N2CCCCC2)ccc1F
InChIInChI=1S/C19H21ClFN3O/c1-25-17-9-12(5-6-16(17)21)13-10-14(13)15-11-22-19(20)23-18(15)24-7-3-2-4-8-24/h5-6,9,11,13-14H,2-4,7-8,10H2,1H3/t13-,14+/m0/s1
InChIKeySWEHXIJSKRQALI-UONOGXRCSA-N
MW361.85 g/mol
LogP4.54
Rot. Bonds4

About 2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine

2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine (PubChem CID 155780149) has the molecular formula C19H21ClFN3O and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine
PubChem CID155780149
Molecular FormulaC19H21ClFN3O
Molecular Weight361.85 g/mol
Exact Mass361.14
IUPAC Name2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine
SMILESCOc1cc([C@@H]2C[C@H]2c2cnc(Cl)nc2N2CCCCC2)ccc1F
InChIInChI=1S/C19H21ClFN3O/c1-25-17-9-12(5-6-16(17)21)13-10-14(13)15-11-22-19(20)23-18(15)24-7-3-2-4-8-24/h5-6,9,11,13-14H,2-4,7-8,10H2,1H3/t13-,14+/m0/s1
InChIKeySWEHXIJSKRQALI-UONOGXRCSA-N
XLogP4.54
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine
CID 167407844
5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine
CID 155779881
4-[2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-1-pyrimidin-2-ylisoquinoline
CID 155780251
trans-(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropan-1-amine
CID 138987328
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329
5-[(1R,2R)-2-(4-chloro-2-fluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779965
1-(5-chloro-2-methoxyphenyl)pyrrolidine
CID 82538228
2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidine
CID 165101372
(2S,3R)-1-(2-chloro-5-methoxypyrimidin-4-yl)-2-methylazetidin-3-ol
CID 170051765
(2R,3R)-1-(2-chloro-5-methoxypyrimidin-4-yl)-2-methylazetidin-3-ol
CID 169119313
2,4-dichloro-5-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyrimidine
CID 155780231

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine?
The IUPAC name of 2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine (CID 155780149) is 2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine.
What is the SMILES notation for 2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine?
The canonical SMILES for 2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine is COc1cc([C@@H]2C[C@H]2c2cnc(Cl)nc2N2CCCCC2)ccc1F.
What is the InChIKey of 2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine?
The InChIKey is SWEHXIJSKRQALI-UONOGXRCSA-N. The full InChI is InChI=1S/C19H21ClFN3O/c1-25-17-9-12(5-6-16(17)21)13-10-14(13)15-11-22-19(20)23-18(15)24-7-3-2-4-8-24/h5-6,9,11,13-14H,2-4,7-8,10H2,1H3/t13-,14+/m0/s1.
What are the key properties of 2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine?
2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine has a molecular weight of 361.85 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-piperidin-1-ylpyrimidine is sourced from PubChem (CID 155780149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).