(3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone

C22H23ClFN5O2 — CID 92597031

IUPAC(3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
SMILESCc1noc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)c2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C22H23ClFN5O2/c1-12-13(2)27-31-20(12)15-11-25-22(28(3)4)26-19(15)18-6-5-9-29(18)21(30)14-7-8-17(24)16(23)10-14/h7-8,10-11,18H,5-6,9H2,1-4H3/t18-/m1/s1
InChIKeyNNBKONNJPZCYSO-GOSISDBHSA-N
MW443.91 g/mol
LogP4.58
Rot. Bonds4

About (3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone (PubChem CID 92597031) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
PubChem CID92597031
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name(3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
SMILESCc1noc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)c2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C22H23ClFN5O2/c1-12-13(2)27-31-20(12)15-11-25-22(28(3)4)26-19(15)18-6-5-9-29(18)21(30)14-7-8-17(24)16(23)10-14/h7-8,10-11,18H,5-6,9H2,1-4H3/t18-/m1/s1
InChIKeyNNBKONNJPZCYSO-GOSISDBHSA-N
XLogP4.58
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110218620
[4-(dimethylamino)phenyl]-[2-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 110218490
2-cyclopentyl-1-[2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110218512
2-cyclohexyl-1-[(2S)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92596918
1-[(2S)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 92596998
1-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 92596924
[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92616095
[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 92616047
[(2R)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 92554449
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92616345
[2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-(2-fluorophenyl)methanone
CID 110218538
1-[(2S)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-cyclopentylethanone
CID 92616054

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone (CID 92597031) is (3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone is Cc1noc(-c2cnc(N(C)C)nc2[C@H]2CCCN2C(=O)c2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The InChIKey is NNBKONNJPZCYSO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-12-13(2)27-31-20(12)15-11-25-22(28(3)4)26-19(15)18-6-5-9-29(18)21(30)14-7-8-17(24)16(23)10-14/h7-8,10-11,18H,5-6,9H2,1-4H3/t18-/m1/s1.
What are the key properties of (3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone has a molecular weight of 443.91 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[(2R)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92597031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).