4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide

C22H21N5O4 — CID 170350628

IUPAC4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide
SMILESCN1CC[C@@](O)(c2cc(-c3cccc(-c4cc(C5CC5)nc(C(N)=O)n4)c3)no2)C1=O
InChIInChI=1S/C22H21N5O4/c1-27-8-7-22(30,21(27)29)18-11-17(26-31-18)14-4-2-3-13(9-14)16-10-15(12-5-6-12)24-20(25-16)19(23)28/h2-4,9-12,30H,5-8H2,1H3,(H2,23,28)/t22-/m1/s1
InChIKeyPYWNJIQVSDAXNX-JOCHJYFZSA-N
MW419.44 g/mol
LogP1.82
Rot. Bonds5

About 4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide

4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide (PubChem CID 170350628) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide
PubChem CID170350628
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide
SMILESCN1CC[C@@](O)(c2cc(-c3cccc(-c4cc(C5CC5)nc(C(N)=O)n4)c3)no2)C1=O
InChIInChI=1S/C22H21N5O4/c1-27-8-7-22(30,21(27)29)18-11-17(26-31-18)14-4-2-3-13(9-14)16-10-15(12-5-6-12)24-20(25-16)19(23)28/h2-4,9-12,30H,5-8H2,1H3,(H2,23,28)/t22-/m1/s1
InChIKeyPYWNJIQVSDAXNX-JOCHJYFZSA-N
XLogP1.82
TPSA135.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide?
The IUPAC name of 4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide (CID 170350628) is 4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide is CN1CC[C@@](O)(c2cc(-c3cccc(-c4cc(C5CC5)nc(C(N)=O)n4)c3)no2)C1=O.
What is the InChIKey of 4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide?
The InChIKey is PYWNJIQVSDAXNX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-27-8-7-22(30,21(27)29)18-11-17(26-31-18)14-4-2-3-13(9-14)16-10-15(12-5-6-12)24-20(25-16)19(23)28/h2-4,9-12,30H,5-8H2,1H3,(H2,23,28)/t22-/m1/s1.
What are the key properties of 4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide?
4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 170350628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).