(4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone

C27H28ClN3O2 — CID 155986592

IUPAC(4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CCCC1c1ccnc(-c2ccc(Cl)cc2)n1)C1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C27H28ClN3O2/c28-22-10-8-21(9-11-22)25-29-15-12-23(30-25)24-7-4-16-31(24)26(32)27(13-17-33-18-14-27)19-20-5-2-1-3-6-20/h1-3,5-6,8-12,15,24H,4,7,13-14,16-19H2
InChIKeyCISFBYZWTKLTCE-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.50
Rot. Bonds5

About (4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone

(4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone (PubChem CID 155986592) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is (4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
PubChem CID155986592
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name(4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CCCC1c1ccnc(-c2ccc(Cl)cc2)n1)C1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C27H28ClN3O2/c28-22-10-8-21(9-11-22)25-29-15-12-23(30-25)24-7-4-16-31(24)26(32)27(13-17-33-18-14-27)19-20-5-2-1-3-6-20/h1-3,5-6,8-12,15,24H,4,7,13-14,16-19H2
InChIKeyCISFBYZWTKLTCE-UHFFFAOYSA-N
XLogP5.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-methoxyphenyl)oxan-4-yl]-[(2S)-2-[2-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 129459217
(4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 110148802
[1-(2-fluorophenyl)cyclopentyl]-[(2R)-2-(2-phenylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 129453255
[(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95816160
1-[[3-[(2S)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 129457476
[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone
CID 129455791
[2-(2-phenylpyrimidin-4-yl)pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 110253714
[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[4-(oxan-4-yl)morpholin-3-yl]methanone
CID 110151570
(4-benzyloxan-4-yl)-[(3R)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129455687
[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone
CID 110122581
[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 125018250
[(2S)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 40897491

Frequently Asked Questions

What is the IUPAC name of (4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone (CID 155986592) is (4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone is O=C(N1CCCC1c1ccnc(-c2ccc(Cl)cc2)n1)C1(Cc2ccccc2)CCOCC1.
What is the InChIKey of (4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The InChIKey is CISFBYZWTKLTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c28-22-10-8-21(9-11-22)25-29-15-12-23(30-25)24-7-4-16-31(24)26(32)27(13-17-33-18-14-27)19-20-5-2-1-3-6-20/h1-3,5-6,8-12,15,24H,4,7,13-14,16-19H2.
What are the key properties of (4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
(4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone has a molecular weight of 461.99 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155986592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).