[4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C21H18ClN3O2 — CID 42670092

IUPAC[4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc(-c2ccccc2)nc1Oc1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C21H18ClN3O2/c22-16-9-6-10-17(13-16)27-20-18(21(26)25-11-4-5-12-25)14-23-19(24-20)15-7-2-1-3-8-15/h1-3,6-10,13-14H,4-5,11-12H2
InChIKeyMJRKMJCAEYCZDH-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.83
Rot. Bonds4

About [4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42670092) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is [4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID42670092
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name[4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc(-c2ccccc2)nc1Oc1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C21H18ClN3O2/c22-16-9-6-10-17(13-16)27-20-18(21(26)25-11-4-5-12-25)14-23-19(24-20)15-7-2-1-3-8-15/h1-3,6-10,13-14H,4-5,11-12H2
InChIKeyMJRKMJCAEYCZDH-UHFFFAOYSA-N
XLogP4.83
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methylphenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670223
[4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 46111454
[4-(3-chlorophenoxy)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-pyrrolidin-1-ylmethanone
CID 71058545
[4-(dimethylamino)piperidin-1-yl]-[4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]methanone
CID 42882396
[4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670468
ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670111
(3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
CID 59517790
ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138214
2-(3-chlorophenoxy)-5-fluoropyridine-3-carboxylic acid
CID 67367395
4-(3-chlorophenoxy)-1-methylimidazo[4,5-c]pyridine-7-carboxylic acid
CID 59803122
(2-phenylpyrimidin-5-yl)-piperidin-1-ylmethanone
CID 2229074
[4-(5-amino-2-pyridin-3-ylpyrimidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone
CID 141300393

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 42670092) is [4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone is O=C(c1cnc(-c2ccccc2)nc1Oc1cccc(Cl)c1)N1CCCC1.
What is the InChIKey of [4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MJRKMJCAEYCZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c22-16-9-6-10-17(13-16)27-20-18(21(26)25-11-4-5-12-25)14-23-19(24-20)15-7-2-1-3-8-15/h1-3,6-10,13-14H,4-5,11-12H2.
What are the key properties of [4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
[4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 379.85 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42670092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).